4-[1-amino-3-(1-methylpiperidin-4-yl)indole-5-carbonyl]benzonitrile

C22H22N4O — CID 67639449

IUPAC4-[1-amino-3-(1-methylpiperidin-4-yl)indole-5-carbonyl]benzonitrile
SMILESCN1CCC(c2cn(N)c3ccc(C(=O)c4ccc(C#N)cc4)cc23)CC1
InChIInChI=1S/C22H22N4O/c1-25-10-8-16(9-11-25)20-14-26(24)21-7-6-18(12-19(20)21)22(27)17-4-2-15(13-23)3-5-17/h2-7,12,14,16H,8-11,24H2,1H3
InChIKeyLHNHLWQEWGNDIG-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.27
Rot. Bonds3

About 4-[1-amino-3-(1-methylpiperidin-4-yl)indole-5-carbonyl]benzonitrile

4-[1-amino-3-(1-methylpiperidin-4-yl)indole-5-carbonyl]benzonitrile (PubChem CID 67639449) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 4-[1-amino-3-(1-methylpiperidin-4-yl)indole-5-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[1-amino-3-(1-methylpiperidin-4-yl)indole-5-carbonyl]benzonitrile
PubChem CID67639449
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name4-[1-amino-3-(1-methylpiperidin-4-yl)indole-5-carbonyl]benzonitrile
SMILESCN1CCC(c2cn(N)c3ccc(C(=O)c4ccc(C#N)cc4)cc23)CC1
InChIInChI=1S/C22H22N4O/c1-25-10-8-16(9-11-25)20-14-26(24)21-7-6-18(12-19(20)21)22(27)17-4-2-15(13-23)3-5-17/h2-7,12,14,16H,8-11,24H2,1H3
InChIKeyLHNHLWQEWGNDIG-UHFFFAOYSA-N
XLogP3.27
TPSA75.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-3-(1-methylpiperidin-4-yl)indole-5-carbonyl]benzonitrile?
The IUPAC name of 4-[1-amino-3-(1-methylpiperidin-4-yl)indole-5-carbonyl]benzonitrile (CID 67639449) is 4-[1-amino-3-(1-methylpiperidin-4-yl)indole-5-carbonyl]benzonitrile.
What is the SMILES notation for 4-[1-amino-3-(1-methylpiperidin-4-yl)indole-5-carbonyl]benzonitrile?
The canonical SMILES for 4-[1-amino-3-(1-methylpiperidin-4-yl)indole-5-carbonyl]benzonitrile is CN1CCC(c2cn(N)c3ccc(C(=O)c4ccc(C#N)cc4)cc23)CC1.
What is the InChIKey of 4-[1-amino-3-(1-methylpiperidin-4-yl)indole-5-carbonyl]benzonitrile?
The InChIKey is LHNHLWQEWGNDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-25-10-8-16(9-11-25)20-14-26(24)21-7-6-18(12-19(20)21)22(27)17-4-2-15(13-23)3-5-17/h2-7,12,14,16H,8-11,24H2,1H3.
What are the key properties of 4-[1-amino-3-(1-methylpiperidin-4-yl)indole-5-carbonyl]benzonitrile?
4-[1-amino-3-(1-methylpiperidin-4-yl)indole-5-carbonyl]benzonitrile has a molecular weight of 358.45 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-3-(1-methylpiperidin-4-yl)indole-5-carbonyl]benzonitrile is sourced from PubChem (CID 67639449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).