1-acetyl-3-methyl-3-phenyl-2H-indole-6-carbonitrile

C18H16N2O — CID 70981313

IUPAC1-acetyl-3-methyl-3-phenyl-2H-indole-6-carbonitrile
SMILESCC(=O)N1CC(C)(c2ccccc2)c2ccc(C#N)cc21
InChIInChI=1S/C18H16N2O/c1-13(21)20-12-18(2,15-6-4-3-5-7-15)16-9-8-14(11-19)10-17(16)20/h3-10H,12H2,1-2H3
InChIKeyDELKEAFGXDCFMJ-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.23
Rot. Bonds1

About 1-acetyl-3-methyl-3-phenyl-2H-indole-6-carbonitrile

1-acetyl-3-methyl-3-phenyl-2H-indole-6-carbonitrile (PubChem CID 70981313) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-acetyl-3-methyl-3-phenyl-2H-indole-6-carbonitrile.

Molecular Properties

Compound Name1-acetyl-3-methyl-3-phenyl-2H-indole-6-carbonitrile
PubChem CID70981313
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name1-acetyl-3-methyl-3-phenyl-2H-indole-6-carbonitrile
SMILESCC(=O)N1CC(C)(c2ccccc2)c2ccc(C#N)cc21
InChIInChI=1S/C18H16N2O/c1-13(21)20-12-18(2,15-6-4-3-5-7-15)16-9-8-14(11-19)10-17(16)20/h3-10H,12H2,1-2H3
InChIKeyDELKEAFGXDCFMJ-UHFFFAOYSA-N
XLogP3.23
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3-methyl-3-phenyl-2H-indole-6-carbonitrile?
The IUPAC name of 1-acetyl-3-methyl-3-phenyl-2H-indole-6-carbonitrile (CID 70981313) is 1-acetyl-3-methyl-3-phenyl-2H-indole-6-carbonitrile.
What is the SMILES notation for 1-acetyl-3-methyl-3-phenyl-2H-indole-6-carbonitrile?
The canonical SMILES for 1-acetyl-3-methyl-3-phenyl-2H-indole-6-carbonitrile is CC(=O)N1CC(C)(c2ccccc2)c2ccc(C#N)cc21.
What is the InChIKey of 1-acetyl-3-methyl-3-phenyl-2H-indole-6-carbonitrile?
The InChIKey is DELKEAFGXDCFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O/c1-13(21)20-12-18(2,15-6-4-3-5-7-15)16-9-8-14(11-19)10-17(16)20/h3-10H,12H2,1-2H3.
What are the key properties of 1-acetyl-3-methyl-3-phenyl-2H-indole-6-carbonitrile?
1-acetyl-3-methyl-3-phenyl-2H-indole-6-carbonitrile has a molecular weight of 276.34 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3-methyl-3-phenyl-2H-indole-6-carbonitrile is sourced from PubChem (CID 70981313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).