2-(1-benzyl-5-chloro-3-methyl-2H-indol-3-yl)acetonitrile

C18H17ClN2 — CID 102478900

IUPAC2-(1-benzyl-5-chloro-3-methyl-2H-indol-3-yl)acetonitrile
SMILESCC1(CC#N)CN(Cc2ccccc2)c2ccc(Cl)cc21
InChIInChI=1S/C18H17ClN2/c1-18(9-10-20)13-21(12-14-5-3-2-4-6-14)17-8-7-15(19)11-16(17)18/h2-8,11H,9,12-13H2,1H3
InChIKeyDRHGWDKGYKKCFF-UHFFFAOYSA-N
MW296.80 g/mol
LogP4.53
Rot. Bonds3

About 2-(1-benzyl-5-chloro-3-methyl-2H-indol-3-yl)acetonitrile

2-(1-benzyl-5-chloro-3-methyl-2H-indol-3-yl)acetonitrile (PubChem CID 102478900) has the molecular formula C18H17ClN2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 2-(1-benzyl-5-chloro-3-methyl-2H-indol-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(1-benzyl-5-chloro-3-methyl-2H-indol-3-yl)acetonitrile
PubChem CID102478900
Molecular FormulaC18H17ClN2
Molecular Weight296.80 g/mol
Exact Mass296.11
IUPAC Name2-(1-benzyl-5-chloro-3-methyl-2H-indol-3-yl)acetonitrile
SMILESCC1(CC#N)CN(Cc2ccccc2)c2ccc(Cl)cc21
InChIInChI=1S/C18H17ClN2/c1-18(9-10-20)13-21(12-14-5-3-2-4-6-14)17-8-7-15(19)11-16(17)18/h2-8,11H,9,12-13H2,1H3
InChIKeyDRHGWDKGYKKCFF-UHFFFAOYSA-N
XLogP4.53
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-5-chloro-2,3-dihydroindole
CID 12733465
2-(1-benzyl-3,5-dimethyl-2-oxoindol-3-yl)acetonitrile
CID 102395058
4-benzyl-7-chlorospiro[1,3-dihydroquinoxaline-2,4'-piperidine]
CID 83515174
1-benzyl-5-chloro-2,3-dihydroindol-3-amine
CID 45043255
2-(1-benzyl-4-methylpiperidin-4-yl)acetonitrile;ethane
CID 145395092
2-benzyl-7a-methyl-6,6-diphenyl-5,7-dihydro-1H-pyrrolo[1,2-c]imidazole-3-thione
CID 122394347
1'-benzyl-5-chlorospiro[1H-indole-3,4'-piperidine]-2-one
CID 86180111
ethyl (E)-3-(1-benzyl-3-methyl-2H-indol-3-yl)-2-cyanoprop-2-enoate
CID 163482206
(1-benzyl-3,3-dimethyl-2H-indol-5-yl) N-benzylcarbamate
CID 86659914
1,1''-dibenzyl-5''-chloro-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile
CID 166436430
CID 162408532
CID 162408532
2-[1-[(4-benzylphenyl)methyl]-4-methylpiperidin-4-yl]acetonitrile;ethane
CID 145395264

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-5-chloro-3-methyl-2H-indol-3-yl)acetonitrile?
The IUPAC name of 2-(1-benzyl-5-chloro-3-methyl-2H-indol-3-yl)acetonitrile (CID 102478900) is 2-(1-benzyl-5-chloro-3-methyl-2H-indol-3-yl)acetonitrile.
What is the SMILES notation for 2-(1-benzyl-5-chloro-3-methyl-2H-indol-3-yl)acetonitrile?
The canonical SMILES for 2-(1-benzyl-5-chloro-3-methyl-2H-indol-3-yl)acetonitrile is CC1(CC#N)CN(Cc2ccccc2)c2ccc(Cl)cc21.
What is the InChIKey of 2-(1-benzyl-5-chloro-3-methyl-2H-indol-3-yl)acetonitrile?
The InChIKey is DRHGWDKGYKKCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2/c1-18(9-10-20)13-21(12-14-5-3-2-4-6-14)17-8-7-15(19)11-16(17)18/h2-8,11H,9,12-13H2,1H3.
What are the key properties of 2-(1-benzyl-5-chloro-3-methyl-2H-indol-3-yl)acetonitrile?
2-(1-benzyl-5-chloro-3-methyl-2H-indol-3-yl)acetonitrile has a molecular weight of 296.80 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-5-chloro-3-methyl-2H-indol-3-yl)acetonitrile is sourced from PubChem (CID 102478900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).