TLR7/8/9-IN-1

CAT: 0127-BUP09492-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP09492-01Size:5 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

2180127-82-4

Synonyms

TLR7/8/9-IN-1

Purity

=98%

Smiles

CNCCN1CCC(CC1)c1ccc2[nH]c(c(C(C)C)c2c1)-c1ccc(OC)c(OC)c1

Chemical Information

Tlr7/8/9-IN-1

CAS Number	2180127-82-4
PubChem CID	134230357
IUPAC Name	2-[4-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine
Molecular Formula	C27H37N3O2
Molecular Weight	435.6
XLogP	4.9
Topological Polar Surface Area	49.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Heavy Atom Count	32
Formal Charge	0
Complexity	565

SMILES

CC(C)C1=C(NC2=C1C=C(C=C2)C3CCN(CC3)CCNC)C4=CC(=C(C=C4)OC)OC

InChI

InChI=1S/C27H37N3O2/c1-18(2)26-22-16-20(19-10-13-30(14-11-19)15-12-28-3)6-8-23(22)29-27(26)21-7-9-24(31-4)25(17-21)32-5/h6-9,16-19,28-29H,10-15H2,1-5H3

InChIKey

UKYUETHIPBXYBQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2180127-82-4

CID: 134230357

Formula: C27H37N3O2

MW: 435.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	435.6
XLogP3	4.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Exact Mass	435.28857743
Monoisotopic Mass	435.28857743
Topological Polar Surface Area	49.5 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	565
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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M28232-01	TLR7/8/9-IN-1
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T38078-01	TLR7/8-IN-1
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M36362-01	TLR7/8 agonist 1
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TNU0200-01	TLR7 agonist 9

TLR7/8/9-IN-1

Chemical Information

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