2-[[3-(cyclopropanecarbonyl)indol-1-yl]methyl]benzonitrile

C20H16N2O — CID 654258

IUPAC2-[[3-(cyclopropanecarbonyl)indol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1cc(C(=O)C2CC2)c2ccccc21
InChIInChI=1S/C20H16N2O/c21-11-15-5-1-2-6-16(15)12-22-13-18(20(23)14-9-10-14)17-7-3-4-8-19(17)22/h1-8,13-14H,9-10,12H2
InChIKeyFCMUNUBGLSYLNQ-UHFFFAOYSA-N
MW300.36 g/mol
LogP4.15
Rot. Bonds4

About 2-[[3-(cyclopropanecarbonyl)indol-1-yl]methyl]benzonitrile

2-[[3-(cyclopropanecarbonyl)indol-1-yl]methyl]benzonitrile (PubChem CID 654258) has the molecular formula C20H16N2O and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-[[3-(cyclopropanecarbonyl)indol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-(cyclopropanecarbonyl)indol-1-yl]methyl]benzonitrile
PubChem CID654258
Molecular FormulaC20H16N2O
Molecular Weight300.36 g/mol
Exact Mass300.13
IUPAC Name2-[[3-(cyclopropanecarbonyl)indol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1cc(C(=O)C2CC2)c2ccccc21
InChIInChI=1S/C20H16N2O/c21-11-15-5-1-2-6-16(15)12-22-13-18(20(23)14-9-10-14)17-7-3-4-8-19(17)22/h1-8,13-14H,9-10,12H2
InChIKeyFCMUNUBGLSYLNQ-UHFFFAOYSA-N
XLogP4.15
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(cyclopropanecarbonyl)indol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[3-(cyclopropanecarbonyl)indol-1-yl]methyl]benzonitrile (CID 654258) is 2-[[3-(cyclopropanecarbonyl)indol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-(cyclopropanecarbonyl)indol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[3-(cyclopropanecarbonyl)indol-1-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1cc(C(=O)C2CC2)c2ccccc21.
What is the InChIKey of 2-[[3-(cyclopropanecarbonyl)indol-1-yl]methyl]benzonitrile?
The InChIKey is FCMUNUBGLSYLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O/c21-11-15-5-1-2-6-16(15)12-22-13-18(20(23)14-9-10-14)17-7-3-4-8-19(17)22/h1-8,13-14H,9-10,12H2.
What are the key properties of 2-[[3-(cyclopropanecarbonyl)indol-1-yl]methyl]benzonitrile?
2-[[3-(cyclopropanecarbonyl)indol-1-yl]methyl]benzonitrile has a molecular weight of 300.36 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(cyclopropanecarbonyl)indol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 654258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).