ROS inducer 3

CAT: 0127-BUP13990-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP13990-02Size:10 mg

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CAS Number

2921602-09-5

Purity

=98%

Smiles

C(CCNCC1=CC=C(C(F)(F)F)C=C1)(=O)N2CC3=C(C=4C(N3)=CC=CC4)CC2

Chemical Information

ROS inducer 3

CAS Number	2921602-09-5
PubChem CID	168510580
IUPAC Name	1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-[[4-(trifluoromethyl)phenyl]methylamino]propan-1-one
Molecular Formula	C22H22F3N3O
Molecular Weight	401.4
XLogP	3.3
Topological Polar Surface Area	48.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	29
Formal Charge	0
Complexity	562

SMILES

C1CN(CC2=C1C3=CC=CC=C3N2)C(=O)CCNCC4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C22H22F3N3O/c23-22(24,25)16-7-5-15(6-8-16)13-26-11-9-21(29)28-12-10-18-17-3-1-2-4-19(17)27-20(18)14-28/h1-8,26-27H,9-14H2

InChIKey

AMYQCXSWKUDWKG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2921602-09-5

CID: 168510580

Formula: C22H22F3N3O

MW: 401.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	401.4
XLogP3	3.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	401.17149682
Monoisotopic Mass	401.17149682
Topological Polar Surface Area	48.1 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	562
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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