2-[(6-chloro-2-phenyl-1H-indol-3-yl)-phenylmethyl]propanedinitrile

C24H16ClN3 — CID 155537572

IUPAC2-[(6-chloro-2-phenyl-1H-indol-3-yl)-phenylmethyl]propanedinitrile
SMILESN#CC(C#N)C(c1ccccc1)c1c(-c2ccccc2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C24H16ClN3/c25-19-11-12-20-21(13-19)28-24(17-9-5-2-6-10-17)23(20)22(18(14-26)15-27)16-7-3-1-4-8-16/h1-13,18,22,28H
InChIKeyLBGMMOKHVHFGES-UHFFFAOYSA-N
MW381.87 g/mol
LogP6.28
Rot. Bonds4

About 2-[(6-chloro-2-phenyl-1H-indol-3-yl)-phenylmethyl]propanedinitrile

2-[(6-chloro-2-phenyl-1H-indol-3-yl)-phenylmethyl]propanedinitrile (PubChem CID 155537572) has the molecular formula C24H16ClN3 and a molecular weight of 381.87 g/mol. Its IUPAC name is 2-[(6-chloro-2-phenyl-1H-indol-3-yl)-phenylmethyl]propanedinitrile.

Molecular Properties

Compound Name2-[(6-chloro-2-phenyl-1H-indol-3-yl)-phenylmethyl]propanedinitrile
PubChem CID155537572
Molecular FormulaC24H16ClN3
Molecular Weight381.87 g/mol
Exact Mass381.10
IUPAC Name2-[(6-chloro-2-phenyl-1H-indol-3-yl)-phenylmethyl]propanedinitrile
SMILESN#CC(C#N)C(c1ccccc1)c1c(-c2ccccc2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C24H16ClN3/c25-19-11-12-20-21(13-19)28-24(17-9-5-2-6-10-17)23(20)22(18(14-26)15-27)16-7-3-1-4-8-16/h1-13,18,22,28H
InChIKeyLBGMMOKHVHFGES-UHFFFAOYSA-N
XLogP6.28
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.87
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(R)-(6-methyl-2-phenyl-1H-indol-3-yl)-phenylmethyl]propanedinitrile
CID 118908788
2-[(3-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]propanedinitrile
CID 53243435
5-chloro-2-phenyl-1H-indole-3-carbonitrile
CID 22083583
1,1,1-trifluoro-3-phenyl-3-(2-phenyl-1H-indol-3-yl)propan-2-ol
CID 155547914
2-(2-naphthalen-2-yl-1H-indol-3-yl)-2-phenylacetonitrile
CID 118017440
3-[(1R)-1-(4-chlorophenyl)-2-nitroethyl]-2-phenyl-1H-indole
CID 7095446
5-[(6-chloro-2-phenyl-1H-indol-3-yl)methyl]furan-2-carboxylic acid
CID 69096844
6-chloro-2-phenyl-3-[(1S)-3,3,3-trifluoro-1-(furan-2-yl)propyl]-1H-indole;6-chloro-2-phenyl-3-[(1R)-3,3,3-trifluoro-1-(furan-2-yl)propyl]-1H-indole;6-chloro-2-phenyl-3-[(1S)-3,3,3-trifluoro-1-thiophen-2-ylpropyl]-1H-indole;6-chloro-2-phenyl-3-[(1R)-3,3,3-trifluoro-1-thiophen-2-ylpropyl]-1H-indole;6-methyl-2-phenyl-3-[(1S)-3,3,3-trifluoro-1-(furan-2-yl)propyl]-1H-indole;6-methyl-2-phenyl-3-[(1R)-3,3,3-trifluoro-1-(furan-2-yl)propyl]-1H-indole;6-methyl-2-phenyl-3-[(1R)-3,3,3-trifluoro-1-thiophen-2-ylpropyl]-1H-indole
CID 158512955
6-chloro-2-(6-chloro-3-oxido-1H-indol-2-yl)-1H-indol-3-olate
CID 101005801
9-chloro-6-phenyl-11H-benzo[a]carbazole
CID 51357149
7-chloro-1,3-diphenyl-9H-carbazole
CID 121437435
9-chloro-13-phenyl-11H-indolo[3,2-c]phenanthridine
CID 138662122

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-2-phenyl-1H-indol-3-yl)-phenylmethyl]propanedinitrile?
The IUPAC name of 2-[(6-chloro-2-phenyl-1H-indol-3-yl)-phenylmethyl]propanedinitrile (CID 155537572) is 2-[(6-chloro-2-phenyl-1H-indol-3-yl)-phenylmethyl]propanedinitrile.
What is the SMILES notation for 2-[(6-chloro-2-phenyl-1H-indol-3-yl)-phenylmethyl]propanedinitrile?
The canonical SMILES for 2-[(6-chloro-2-phenyl-1H-indol-3-yl)-phenylmethyl]propanedinitrile is N#CC(C#N)C(c1ccccc1)c1c(-c2ccccc2)[nH]c2cc(Cl)ccc12.
What is the InChIKey of 2-[(6-chloro-2-phenyl-1H-indol-3-yl)-phenylmethyl]propanedinitrile?
The InChIKey is LBGMMOKHVHFGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN3/c25-19-11-12-20-21(13-19)28-24(17-9-5-2-6-10-17)23(20)22(18(14-26)15-27)16-7-3-1-4-8-16/h1-13,18,22,28H.
What are the key properties of 2-[(6-chloro-2-phenyl-1H-indol-3-yl)-phenylmethyl]propanedinitrile?
2-[(6-chloro-2-phenyl-1H-indol-3-yl)-phenylmethyl]propanedinitrile has a molecular weight of 381.87 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-2-phenyl-1H-indol-3-yl)-phenylmethyl]propanedinitrile is sourced from PubChem (CID 155537572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).