ML417

CAT: 0127-BUP13544-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP13544-01Size:5 mg

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

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CAS Number

1386162-69-1

Purity

=98%

Smiles

COc1ccc(OCCN2CCN(CC2)C(=O)c2cc3ccccc3[nH]2)cc1

Chemical Information

(1H-Indol-2-yl)(4-(2-(4-methoxyphenoxy)ethyl)piperazin-1-yl)methanone

CAS Number	1386162-69-1
PubChem CID	27842480
IUPAC Name	1H-indol-2-yl-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
Molecular Formula	C22H25N3O3
Molecular Weight	379.5
XLogP	3.3
Topological Polar Surface Area	57.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	28
Formal Charge	0
Complexity	501

SMILES

COC1=CC=C(C=C1)OCCN2CCN(CC2)C(=O)C3=CC4=CC=CC=C4N3

InChI

InChI=1S/C22H25N3O3/c1-27-18-6-8-19(9-7-18)28-15-14-24-10-12-25(13-11-24)22(26)21-16-17-4-2-3-5-20(17)23-21/h2-9,16,23H,10-15H2,1H3

InChIKey

HAZPAMUWUHDPDA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1386162-69-1

CID: 27842480

Formula: C22H25N3O3

MW: 379.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	379.5
XLogP3	3.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	379.18959167
Monoisotopic Mass	379.18959167
Topological Polar Surface Area	57.8 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	501
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

Catalog	Name
BUP09591-01	ML418

Catalog	Name
GTR19165552-01	ML417