2-(5-chloro-3-methyl-2-propylindol-1-yl)acetonitrile

C14H15ClN2 — CID 20756772

IUPAC2-(5-chloro-3-methyl-2-propylindol-1-yl)acetonitrile
SMILESCCCc1c(C)c2cc(Cl)ccc2n1CC#N
InChIInChI=1S/C14H15ClN2/c1-3-4-13-10(2)12-9-11(15)5-6-14(12)17(13)8-7-16/h5-6,9H,3-4,8H2,1-2H3
InChIKeyDUKCULRPZMANKQ-UHFFFAOYSA-N
MW246.74 g/mol
LogP4.08
Rot. Bonds3

About 2-(5-chloro-3-methyl-2-propylindol-1-yl)acetonitrile

2-(5-chloro-3-methyl-2-propylindol-1-yl)acetonitrile (PubChem CID 20756772) has the molecular formula C14H15ClN2 and a molecular weight of 246.74 g/mol. Its IUPAC name is 2-(5-chloro-3-methyl-2-propylindol-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-chloro-3-methyl-2-propylindol-1-yl)acetonitrile
PubChem CID20756772
Molecular FormulaC14H15ClN2
Molecular Weight246.74 g/mol
Exact Mass246.09
IUPAC Name2-(5-chloro-3-methyl-2-propylindol-1-yl)acetonitrile
SMILESCCCc1c(C)c2cc(Cl)ccc2n1CC#N
InChIInChI=1S/C14H15ClN2/c1-3-4-13-10(2)12-9-11(15)5-6-14(12)17(13)8-7-16/h5-6,9H,3-4,8H2,1-2H3
InChIKeyDUKCULRPZMANKQ-UHFFFAOYSA-N
XLogP4.08
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.74
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-[5-chloro-2-(2-methoxyethyl)-3-methylsulfonylindol-1-yl]acetonitrile
CID 22573973
1-(5-chloro-1,3-dimethylindol-2-yl)-N-methylmethanamine
CID 83868331
2-(5-chloro-1,3-dimethylindol-2-yl)-N-methylethanamine
CID 84628695
2-(10-chloro-5-methyl-6-oxoindolo[2,3-c]quinolin-7-yl)acetonitrile
CID 21445452
2-(6-chloro-1-oxo-3,4-dihydro-2H-carbazol-9-yl)acetonitrile
CID 13217698
5-chloro-3-methyl-1-(oxan-4-ylmethyl)indole-2-carbonitrile
CID 177080393
2-[5-chloro-2-(diethylaminomethyl)benzimidazol-1-yl]acetonitrile
CID 82311164
5-chloro-1-ethyl-N-hexyl-3-methylindole-2-carboxamide
CID 110497680
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetonitrile
CID 8986046
2-(3-bromo-5-fluoro-2-methylindol-1-yl)acetonitrile
CID 67150846
1-[3-(3,6-dichlorocarbazol-9-yl)-2-methylpropyl]pyrrole-2,5-diol
CID 123728166
5-chloro-N-(3,5-dichlorophenyl)-1-ethyl-3-methylindole-2-carboxamide
CID 110502070

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3-methyl-2-propylindol-1-yl)acetonitrile?
The IUPAC name of 2-(5-chloro-3-methyl-2-propylindol-1-yl)acetonitrile (CID 20756772) is 2-(5-chloro-3-methyl-2-propylindol-1-yl)acetonitrile.
What is the SMILES notation for 2-(5-chloro-3-methyl-2-propylindol-1-yl)acetonitrile?
The canonical SMILES for 2-(5-chloro-3-methyl-2-propylindol-1-yl)acetonitrile is CCCc1c(C)c2cc(Cl)ccc2n1CC#N.
What is the InChIKey of 2-(5-chloro-3-methyl-2-propylindol-1-yl)acetonitrile?
The InChIKey is DUKCULRPZMANKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2/c1-3-4-13-10(2)12-9-11(15)5-6-14(12)17(13)8-7-16/h5-6,9H,3-4,8H2,1-2H3.
What are the key properties of 2-(5-chloro-3-methyl-2-propylindol-1-yl)acetonitrile?
2-(5-chloro-3-methyl-2-propylindol-1-yl)acetonitrile has a molecular weight of 246.74 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3-methyl-2-propylindol-1-yl)acetonitrile is sourced from PubChem (CID 20756772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).