1-[(4-chlorophenyl)methyl]-3-[2,2,2-trifluoro-1-(pyridin-3-ylmethylamino)ethyl]indole-6-carbonitrile

C24H18ClF3N4 — CID 25097279

IUPAC1-[(4-chlorophenyl)methyl]-3-[2,2,2-trifluoro-1-(pyridin-3-ylmethylamino)ethyl]indole-6-carbonitrile
SMILESN#Cc1ccc2c(C(NCc3cccnc3)C(F)(F)F)cn(Cc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C24H18ClF3N4/c25-19-6-3-16(4-7-19)14-32-15-21(20-8-5-17(11-29)10-22(20)32)23(24(26,27)28)31-13-18-2-1-9-30-12-18/h1-10,12,15,23,31H,13-14H2
InChIKeyKQBPMZBABSHEIS-UHFFFAOYSA-N
MW454.88 g/mol
LogP6.00
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-3-[2,2,2-trifluoro-1-(pyridin-3-ylmethylamino)ethyl]indole-6-carbonitrile

1-[(4-chlorophenyl)methyl]-3-[2,2,2-trifluoro-1-(pyridin-3-ylmethylamino)ethyl]indole-6-carbonitrile (PubChem CID 25097279) has the molecular formula C24H18ClF3N4 and a molecular weight of 454.88 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[2,2,2-trifluoro-1-(pyridin-3-ylmethylamino)ethyl]indole-6-carbonitrile.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[2,2,2-trifluoro-1-(pyridin-3-ylmethylamino)ethyl]indole-6-carbonitrile
PubChem CID25097279
Molecular FormulaC24H18ClF3N4
Molecular Weight454.88 g/mol
Exact Mass454.12
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[2,2,2-trifluoro-1-(pyridin-3-ylmethylamino)ethyl]indole-6-carbonitrile
SMILESN#Cc1ccc2c(C(NCc3cccnc3)C(F)(F)F)cn(Cc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C24H18ClF3N4/c25-19-6-3-16(4-7-19)14-32-15-21(20-8-5-17(11-29)10-22(20)32)23(24(26,27)28)31-13-18-2-1-9-30-12-18/h1-10,12,15,23,31H,13-14H2
InChIKeyKQBPMZBABSHEIS-UHFFFAOYSA-N
XLogP6.00
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.88
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(4-chlorophenyl)methyl]-3-[2,2,2-trifluoro-1-(pyridin-3-ylmethylamino)ethyl]indole-6-carbonitrile with MolForge

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-[2,2,2-trifluoro-1-(piperidin-4-ylamino)ethyl]indole-6-carbonitrile
CID 145485387
4-[(pyridin-3-ylmethylamino)methyl]benzonitrile
CID 28671240
3-[(pyridin-3-ylmethylamino)methyl]benzonitrile
CID 28670946
4-[(2-pyridin-3-ylimidazol-1-yl)methyl]benzonitrile
CID 67058001
N-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-1-pyridin-3-ylmethanamine
CID 124783741
2-(1-chloroethyl)-3-(pyridin-3-ylmethyl)benzimidazole-5-carbonitrile
CID 104715308
1-[2-(pyridin-3-ylmethylamino)ethyl]indole-5-carbonitrile
CID 107920082
(3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 93110467
6-[(4-chlorophenyl)methylamino]-9-(pyridin-3-ylmethyl)purine-2-carbonitrile
CID 24778443
2-(pyridin-3-ylmethylamino)pyridine-4-carbonitrile
CID 29036481
2-(2,4-difluorophenyl)-2-(pyridin-3-ylmethylamino)acetonitrile
CID 84817178
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid
CID 19796590

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[2,2,2-trifluoro-1-(pyridin-3-ylmethylamino)ethyl]indole-6-carbonitrile?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[2,2,2-trifluoro-1-(pyridin-3-ylmethylamino)ethyl]indole-6-carbonitrile (CID 25097279) is 1-[(4-chlorophenyl)methyl]-3-[2,2,2-trifluoro-1-(pyridin-3-ylmethylamino)ethyl]indole-6-carbonitrile.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[2,2,2-trifluoro-1-(pyridin-3-ylmethylamino)ethyl]indole-6-carbonitrile?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[2,2,2-trifluoro-1-(pyridin-3-ylmethylamino)ethyl]indole-6-carbonitrile is N#Cc1ccc2c(C(NCc3cccnc3)C(F)(F)F)cn(Cc3ccc(Cl)cc3)c2c1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[2,2,2-trifluoro-1-(pyridin-3-ylmethylamino)ethyl]indole-6-carbonitrile?
The InChIKey is KQBPMZBABSHEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N4/c25-19-6-3-16(4-7-19)14-32-15-21(20-8-5-17(11-29)10-22(20)32)23(24(26,27)28)31-13-18-2-1-9-30-12-18/h1-10,12,15,23,31H,13-14H2.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[2,2,2-trifluoro-1-(pyridin-3-ylmethylamino)ethyl]indole-6-carbonitrile?
1-[(4-chlorophenyl)methyl]-3-[2,2,2-trifluoro-1-(pyridin-3-ylmethylamino)ethyl]indole-6-carbonitrile has a molecular weight of 454.88 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[2,2,2-trifluoro-1-(pyridin-3-ylmethylamino)ethyl]indole-6-carbonitrile is sourced from PubChem (CID 25097279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).