3-[4-(4-chloro-1H-indol-3-yl)-2-(5-cyano-1H-indol-3-yl)-3-(7-methyl-1H-indol-3-yl)phenyl]-1H-indole-6-carbonitrile

C41H25ClN6 — CID 141002669

IUPAC3-[4-(4-chloro-1H-indol-3-yl)-2-(5-cyano-1H-indol-3-yl)-3-(7-methyl-1H-indol-3-yl)phenyl]-1H-indole-6-carbonitrile
SMILESCc1cccc2c(-c3c(-c4c[nH]c5cccc(Cl)c45)ccc(-c4c[nH]c5cc(C#N)ccc45)c3-c3c[nH]c4ccc(C#N)cc34)c[nH]c12
InChIInChI=1S/C41H25ClN6/c1-22-4-2-5-28-32(21-48-41(22)28)39-27(31-19-46-36-7-3-6-34(42)40(31)36)12-11-26(30-18-47-37-15-24(17-44)8-10-25(30)37)38(39)33-20-45-35-13-9-23(16-43)14-29(33)35/h2-15,18-21,45-48H,1H3
InChIKeyLARCZQDZFVDVPS-UHFFFAOYSA-N
MW637.15 g/mol
LogP10.98
Rot. Bonds4

About 3-[4-(4-chloro-1H-indol-3-yl)-2-(5-cyano-1H-indol-3-yl)-3-(7-methyl-1H-indol-3-yl)phenyl]-1H-indole-6-carbonitrile

3-[4-(4-chloro-1H-indol-3-yl)-2-(5-cyano-1H-indol-3-yl)-3-(7-methyl-1H-indol-3-yl)phenyl]-1H-indole-6-carbonitrile (PubChem CID 141002669) has the molecular formula C41H25ClN6 and a molecular weight of 637.15 g/mol. Its IUPAC name is 3-[4-(4-chloro-1H-indol-3-yl)-2-(5-cyano-1H-indol-3-yl)-3-(7-methyl-1H-indol-3-yl)phenyl]-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name3-[4-(4-chloro-1H-indol-3-yl)-2-(5-cyano-1H-indol-3-yl)-3-(7-methyl-1H-indol-3-yl)phenyl]-1H-indole-6-carbonitrile
PubChem CID141002669
Molecular FormulaC41H25ClN6
Molecular Weight637.15 g/mol
Exact Mass636.18
IUPAC Name3-[4-(4-chloro-1H-indol-3-yl)-2-(5-cyano-1H-indol-3-yl)-3-(7-methyl-1H-indol-3-yl)phenyl]-1H-indole-6-carbonitrile
SMILESCc1cccc2c(-c3c(-c4c[nH]c5cccc(Cl)c45)ccc(-c4c[nH]c5cc(C#N)ccc45)c3-c3c[nH]c4ccc(C#N)cc34)c[nH]c12
InChIInChI=1S/C41H25ClN6/c1-22-4-2-5-28-32(21-48-41(22)28)39-27(31-19-46-36-7-3-6-34(42)40(31)36)12-11-26(30-18-47-37-15-24(17-44)8-10-25(30)37)38(39)33-20-45-35-13-9-23(16-43)14-29(33)35/h2-15,18-21,45-48H,1H3
InChIKeyLARCZQDZFVDVPS-UHFFFAOYSA-N
XLogP10.98
TPSA110.74 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.15
LogP ≤ 510.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

1,4-Bis(di(1h-indol-3-yl)methyl)benzene
CID 15637613
3-[[4-[bis(5-cyano-1H-indol-3-yl)methyl]phenyl]-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile
CID 57326787
3-[1H-indol-3-yl-[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-1H-indole-5-carbonitrile
CID 145951068
3-[[3-[bis(1H-indol-3-yl)methyl]phenyl]-(1H-indol-3-yl)methyl]-1H-indole
CID 57326685
3-[[6-[bis(5-cyano-1H-indol-3-yl)methyl]-3-pyridinyl]-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile
CID 127034771
3-[[6-[bis(5-cyano-1H-indol-3-yl)methyl]-2-pyridinyl]-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile
CID 127035944
(1S,4S)-7-chloro-1,4-bis(6-chloro-1H-indol-3-yl)-2,3,4,9-tetrahydro-1H-carbazole
CID 127039183
3-Chloro-11-(6-chloro-1h-indol-3-yl)-5h-benzo[b]carbazole
CID 155811009
5,8-bis(5-cyano-1H-indol-3-yl)-9H-carbazole-2-carbonitrile
CID 177657733
6,12-bis(1H-indol-3-yl)-6,12-dimethyl-5,7-dihydroindolo[2,3-b]carbazole
CID 139229709
3-[(4-chlorophenyl)-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile
CID 118718083
4-(2-chlorophenyl)-9-fluoro-6-methyl-2H-pyrrolo[3,4-c]carbazole
CID 69713373

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chloro-1H-indol-3-yl)-2-(5-cyano-1H-indol-3-yl)-3-(7-methyl-1H-indol-3-yl)phenyl]-1H-indole-6-carbonitrile?
The IUPAC name of 3-[4-(4-chloro-1H-indol-3-yl)-2-(5-cyano-1H-indol-3-yl)-3-(7-methyl-1H-indol-3-yl)phenyl]-1H-indole-6-carbonitrile (CID 141002669) is 3-[4-(4-chloro-1H-indol-3-yl)-2-(5-cyano-1H-indol-3-yl)-3-(7-methyl-1H-indol-3-yl)phenyl]-1H-indole-6-carbonitrile.
What is the SMILES notation for 3-[4-(4-chloro-1H-indol-3-yl)-2-(5-cyano-1H-indol-3-yl)-3-(7-methyl-1H-indol-3-yl)phenyl]-1H-indole-6-carbonitrile?
The canonical SMILES for 3-[4-(4-chloro-1H-indol-3-yl)-2-(5-cyano-1H-indol-3-yl)-3-(7-methyl-1H-indol-3-yl)phenyl]-1H-indole-6-carbonitrile is Cc1cccc2c(-c3c(-c4c[nH]c5cccc(Cl)c45)ccc(-c4c[nH]c5cc(C#N)ccc45)c3-c3c[nH]c4ccc(C#N)cc34)c[nH]c12.
What is the InChIKey of 3-[4-(4-chloro-1H-indol-3-yl)-2-(5-cyano-1H-indol-3-yl)-3-(7-methyl-1H-indol-3-yl)phenyl]-1H-indole-6-carbonitrile?
The InChIKey is LARCZQDZFVDVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25ClN6/c1-22-4-2-5-28-32(21-48-41(22)28)39-27(31-19-46-36-7-3-6-34(42)40(31)36)12-11-26(30-18-47-37-15-24(17-44)8-10-25(30)37)38(39)33-20-45-35-13-9-23(16-43)14-29(33)35/h2-15,18-21,45-48H,1H3.
What are the key properties of 3-[4-(4-chloro-1H-indol-3-yl)-2-(5-cyano-1H-indol-3-yl)-3-(7-methyl-1H-indol-3-yl)phenyl]-1H-indole-6-carbonitrile?
3-[4-(4-chloro-1H-indol-3-yl)-2-(5-cyano-1H-indol-3-yl)-3-(7-methyl-1H-indol-3-yl)phenyl]-1H-indole-6-carbonitrile has a molecular weight of 637.15 g/mol, XLogP of 10.98, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chloro-1H-indol-3-yl)-2-(5-cyano-1H-indol-3-yl)-3-(7-methyl-1H-indol-3-yl)phenyl]-1H-indole-6-carbonitrile is sourced from PubChem (CID 141002669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).