3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1H-indole-5-carbonitrile

C31H27ClN4O2 — CID 137422781

IUPAC3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1H-indole-5-carbonitrile
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cncc(-c3c[nH]c4cc(C)c(C#N)cc34)c2Cl)cc1
InChIInChI=1S/C31H27ClN4O2/c1-20-12-29-26(13-23(20)14-33)27(16-35-29)28-15-34-17-30(31(28)32)36(18-21-4-8-24(37-2)9-5-21)19-22-6-10-25(38-3)11-7-22/h4-13,15-17,35H,18-19H2,1-3H3
InChIKeySAWXUGQIGRWEIF-UHFFFAOYSA-N
MW523.04 g/mol
LogP7.29
Rot. Bonds8

About 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1H-indole-5-carbonitrile

3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1H-indole-5-carbonitrile (PubChem CID 137422781) has the molecular formula C31H27ClN4O2 and a molecular weight of 523.04 g/mol. Its IUPAC name is 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1H-indole-5-carbonitrile
PubChem CID137422781
Molecular FormulaC31H27ClN4O2
Molecular Weight523.04 g/mol
Exact Mass522.18
IUPAC Name3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1H-indole-5-carbonitrile
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cncc(-c3c[nH]c4cc(C)c(C#N)cc34)c2Cl)cc1
InChIInChI=1S/C31H27ClN4O2/c1-20-12-29-26(13-23(20)14-33)27(16-35-29)28-15-34-17-30(31(28)32)36(18-21-4-8-24(37-2)9-5-21)19-22-6-10-25(38-3)11-7-22/h4-13,15-17,35H,18-19H2,1-3H3
InChIKeySAWXUGQIGRWEIF-UHFFFAOYSA-N
XLogP7.29
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.04
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1H-indole-5-carbonitrile?
The IUPAC name of 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1H-indole-5-carbonitrile (CID 137422781) is 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1H-indole-5-carbonitrile is COc1ccc(CN(Cc2ccc(OC)cc2)c2cncc(-c3c[nH]c4cc(C)c(C#N)cc34)c2Cl)cc1.
What is the InChIKey of 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1H-indole-5-carbonitrile?
The InChIKey is SAWXUGQIGRWEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN4O2/c1-20-12-29-26(13-23(20)14-33)27(16-35-29)28-15-34-17-30(31(28)32)36(18-21-4-8-24(37-2)9-5-21)19-22-6-10-25(38-3)11-7-22/h4-13,15-17,35H,18-19H2,1-3H3.
What are the key properties of 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1H-indole-5-carbonitrile?
3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1H-indole-5-carbonitrile has a molecular weight of 523.04 g/mol, XLogP of 7.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1H-indole-5-carbonitrile is sourced from PubChem (CID 137422781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).