3-[(4-chlorophenyl)-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile

C25H15ClN4 — CID 118718083

IUPAC3-[(4-chlorophenyl)-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(C(c3ccc(Cl)cc3)c3c[nH]c4ccc(C#N)cc34)c2c1
InChIInChI=1S/C25H15ClN4/c26-18-5-3-17(4-6-18)25(21-13-29-23-7-1-15(11-27)9-19(21)23)22-14-30-24-8-2-16(12-28)10-20(22)24/h1-10,13-14,25,29-30H
InChIKeyACPPJGRSUJKYNV-UHFFFAOYSA-N
MW406.88 g/mol
LogP6.23
Rot. Bonds3

About 3-[(4-chlorophenyl)-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile

3-[(4-chlorophenyl)-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile (PubChem CID 118718083) has the molecular formula C25H15ClN4 and a molecular weight of 406.88 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[(4-chlorophenyl)-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile
PubChem CID118718083
Molecular FormulaC25H15ClN4
Molecular Weight406.88 g/mol
Exact Mass406.10
IUPAC Name3-[(4-chlorophenyl)-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(C(c3ccc(Cl)cc3)c3c[nH]c4ccc(C#N)cc34)c2c1
InChIInChI=1S/C25H15ClN4/c26-18-5-3-17(4-6-18)25(21-13-29-23-7-1-15(11-27)9-19(21)23)22-14-30-24-8-2-16(12-28)10-20(22)24/h1-10,13-14,25,29-30H
InChIKeyACPPJGRSUJKYNV-UHFFFAOYSA-N
XLogP6.23
TPSA79.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.88
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[(4-chlorophenyl)-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile (CID 118718083) is 3-[(4-chlorophenyl)-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[(4-chlorophenyl)-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[(4-chlorophenyl)-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(C(c3ccc(Cl)cc3)c3c[nH]c4ccc(C#N)cc34)c2c1.
What is the InChIKey of 3-[(4-chlorophenyl)-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile?
The InChIKey is ACPPJGRSUJKYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClN4/c26-18-5-3-17(4-6-18)25(21-13-29-23-7-1-15(11-27)9-19(21)23)22-14-30-24-8-2-16(12-28)10-20(22)24/h1-10,13-14,25,29-30H.
What are the key properties of 3-[(4-chlorophenyl)-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile?
3-[(4-chlorophenyl)-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile has a molecular weight of 406.88 g/mol, XLogP of 6.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 118718083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).