2-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-1-(4-chlorophenyl)-2-methylindol-6-yl]acetonitrile

C25H24ClN3O — CID 153386460

IUPAC2-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-1-(4-chlorophenyl)-2-methylindol-6-yl]acetonitrile
SMILESCc1c(C(=O)CN2C3CCC2CC3)c2ccc(CC#N)cc2n1-c1ccc(Cl)cc1
InChIInChI=1S/C25H24ClN3O/c1-16-25(24(30)15-28-19-7-8-20(28)10-9-19)22-11-2-17(12-13-27)14-23(22)29(16)21-5-3-18(26)4-6-21/h2-6,11,14,19-20H,7-10,12,15H2,1H3
InChIKeyGCWLFOUZCYLWCS-UHFFFAOYSA-N
MW417.94 g/mol
LogP5.47
Rot. Bonds5

About 2-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-1-(4-chlorophenyl)-2-methylindol-6-yl]acetonitrile

2-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-1-(4-chlorophenyl)-2-methylindol-6-yl]acetonitrile (PubChem CID 153386460) has the molecular formula C25H24ClN3O and a molecular weight of 417.94 g/mol. Its IUPAC name is 2-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-1-(4-chlorophenyl)-2-methylindol-6-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-1-(4-chlorophenyl)-2-methylindol-6-yl]acetonitrile
PubChem CID153386460
Molecular FormulaC25H24ClN3O
Molecular Weight417.94 g/mol
Exact Mass417.16
IUPAC Name2-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-1-(4-chlorophenyl)-2-methylindol-6-yl]acetonitrile
SMILESCc1c(C(=O)CN2C3CCC2CC3)c2ccc(CC#N)cc2n1-c1ccc(Cl)cc1
InChIInChI=1S/C25H24ClN3O/c1-16-25(24(30)15-28-19-7-8-20(28)10-9-19)22-11-2-17(12-13-27)14-23(22)29(16)21-5-3-18(26)4-6-21/h2-6,11,14,19-20H,7-10,12,15H2,1H3
InChIKeyGCWLFOUZCYLWCS-UHFFFAOYSA-N
XLogP5.47
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.94
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-1-(4-chlorophenyl)-2-methylindol-6-yl]acetonitrile?
The IUPAC name of 2-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-1-(4-chlorophenyl)-2-methylindol-6-yl]acetonitrile (CID 153386460) is 2-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-1-(4-chlorophenyl)-2-methylindol-6-yl]acetonitrile.
What is the SMILES notation for 2-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-1-(4-chlorophenyl)-2-methylindol-6-yl]acetonitrile?
The canonical SMILES for 2-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-1-(4-chlorophenyl)-2-methylindol-6-yl]acetonitrile is Cc1c(C(=O)CN2C3CCC2CC3)c2ccc(CC#N)cc2n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-1-(4-chlorophenyl)-2-methylindol-6-yl]acetonitrile?
The InChIKey is GCWLFOUZCYLWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O/c1-16-25(24(30)15-28-19-7-8-20(28)10-9-19)22-11-2-17(12-13-27)14-23(22)29(16)21-5-3-18(26)4-6-21/h2-6,11,14,19-20H,7-10,12,15H2,1H3.
What are the key properties of 2-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-1-(4-chlorophenyl)-2-methylindol-6-yl]acetonitrile?
2-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-1-(4-chlorophenyl)-2-methylindol-6-yl]acetonitrile has a molecular weight of 417.94 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-1-(4-chlorophenyl)-2-methylindol-6-yl]acetonitrile is sourced from PubChem (CID 153386460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).