4-[3-[(3S)-3-aminopiperidine-1-carbonyl]-6-(4-methylphenyl)-1H-indol-5-yl]benzonitrile

C28H26N4O — CID 164853233

IUPAC4-[3-[(3S)-3-aminopiperidine-1-carbonyl]-6-(4-methylphenyl)-1H-indol-5-yl]benzonitrile
SMILESCc1ccc(-c2cc3[nH]cc(C(=O)N4CCC[C@H](N)C4)c3cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C28H26N4O/c1-18-4-8-20(9-5-18)24-14-27-25(13-23(24)21-10-6-19(15-29)7-11-21)26(16-31-27)28(33)32-12-2-3-22(30)17-32/h4-11,13-14,16,22,31H,2-3,12,17,30H2,1H3/t22-/m0/s1
InChIKeySNAXHHZZWGGTDG-QFIPXVFZSA-N
MW434.54 g/mol
LogP5.25
Rot. Bonds3

About 4-[3-[(3S)-3-aminopiperidine-1-carbonyl]-6-(4-methylphenyl)-1H-indol-5-yl]benzonitrile

4-[3-[(3S)-3-aminopiperidine-1-carbonyl]-6-(4-methylphenyl)-1H-indol-5-yl]benzonitrile (PubChem CID 164853233) has the molecular formula C28H26N4O and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-[3-[(3S)-3-aminopiperidine-1-carbonyl]-6-(4-methylphenyl)-1H-indol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[(3S)-3-aminopiperidine-1-carbonyl]-6-(4-methylphenyl)-1H-indol-5-yl]benzonitrile
PubChem CID164853233
Molecular FormulaC28H26N4O
Molecular Weight434.54 g/mol
Exact Mass434.21
IUPAC Name4-[3-[(3S)-3-aminopiperidine-1-carbonyl]-6-(4-methylphenyl)-1H-indol-5-yl]benzonitrile
SMILESCc1ccc(-c2cc3[nH]cc(C(=O)N4CCC[C@H](N)C4)c3cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C28H26N4O/c1-18-4-8-20(9-5-18)24-14-27-25(13-23(24)21-10-6-19(15-29)7-11-21)26(16-31-27)28(33)32-12-2-3-22(30)17-32/h4-11,13-14,16,22,31H,2-3,12,17,30H2,1H3/t22-/m0/s1
InChIKeySNAXHHZZWGGTDG-QFIPXVFZSA-N
XLogP5.25
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-6-(4-methylphenyl)-1-benzothiophen-5-yl]benzonitrile
CID 164853252
(5-amino-1H-indol-3-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 63117009
(5-amino-1H-indol-3-yl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 106585591
4-[3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile
CID 138473561
4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]benzonitrile
CID 135326414
4-[3-[[(3R)-3-aminopiperidin-1-yl]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile
CID 164619308
(3-aminopiperidin-1-yl)-(2-methyl-1H-pyrrol-3-yl)methanone
CID 119381286
(3-aminopiperidin-1-yl)-(4-methyl-1H-pyrrol-3-yl)methanone
CID 119377405
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-hydroxyethyl)-2-(4-methylphenyl)pyrrol-3-yl]-2-fluorobenzonitrile
CID 135326461
3-(3-aminopiperidine-1-carbonyl)-6-methyl-1H-pyridin-2-one;hydrochloride
CID 119381683
2-methyl-5-[(3R)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-1H-pyridin-4-one
CID 95200554
[(3R)-3-aminopiperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 102978340

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3S)-3-aminopiperidine-1-carbonyl]-6-(4-methylphenyl)-1H-indol-5-yl]benzonitrile?
The IUPAC name of 4-[3-[(3S)-3-aminopiperidine-1-carbonyl]-6-(4-methylphenyl)-1H-indol-5-yl]benzonitrile (CID 164853233) is 4-[3-[(3S)-3-aminopiperidine-1-carbonyl]-6-(4-methylphenyl)-1H-indol-5-yl]benzonitrile.
What is the SMILES notation for 4-[3-[(3S)-3-aminopiperidine-1-carbonyl]-6-(4-methylphenyl)-1H-indol-5-yl]benzonitrile?
The canonical SMILES for 4-[3-[(3S)-3-aminopiperidine-1-carbonyl]-6-(4-methylphenyl)-1H-indol-5-yl]benzonitrile is Cc1ccc(-c2cc3[nH]cc(C(=O)N4CCC[C@H](N)C4)c3cc2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[3-[(3S)-3-aminopiperidine-1-carbonyl]-6-(4-methylphenyl)-1H-indol-5-yl]benzonitrile?
The InChIKey is SNAXHHZZWGGTDG-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H26N4O/c1-18-4-8-20(9-5-18)24-14-27-25(13-23(24)21-10-6-19(15-29)7-11-21)26(16-31-27)28(33)32-12-2-3-22(30)17-32/h4-11,13-14,16,22,31H,2-3,12,17,30H2,1H3/t22-/m0/s1.
What are the key properties of 4-[3-[(3S)-3-aminopiperidine-1-carbonyl]-6-(4-methylphenyl)-1H-indol-5-yl]benzonitrile?
4-[3-[(3S)-3-aminopiperidine-1-carbonyl]-6-(4-methylphenyl)-1H-indol-5-yl]benzonitrile has a molecular weight of 434.54 g/mol, XLogP of 5.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3S)-3-aminopiperidine-1-carbonyl]-6-(4-methylphenyl)-1H-indol-5-yl]benzonitrile is sourced from PubChem (CID 164853233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).