4-[3-(4-Aminopiperidine-1-carbonyl)-6-(4-methylphenyl)-1-[(4-methylphenyl)methylsulfonyl]indol-5-yl]benzonitrile

C36H34N4O3S — CID 172442493

IUPAC4-[3-(4-aminopiperidine-1-carbonyl)-6-(4-methylphenyl)-1-[(4-methylphenyl)methylsulfonyl]indol-5-yl]benzonitrile
SMILESCC1=CC=C(C=C1)CS(=O)(=O)N2C=C(C3=CC(=C(C=C32)C4=CC=C(C=C4)C)C5=CC=C(C=C5)C#N)C(=O)N6CCC(CC6)N
InChIInChI=1S/C36H34N4O3S/c1-24-3-7-27(8-4-24)23-44(42,43)40-22-34(36(41)39-17-15-30(38)16-18-39)33-19-31(29-13-9-26(21-37)10-14-29)32(20-35(33)40)28-11-5-25(2)6-12-28/h3-14,19-20,22,30H,15-18,23,38H2,1-2H3
InChIKeyUYOCEEBWPPZWHJ-UHFFFAOYSA-N
MW602.70 g/mol
LogP5.90
Rot. Bonds6

About 4-[3-(4-Aminopiperidine-1-carbonyl)-6-(4-methylphenyl)-1-[(4-methylphenyl)methylsulfonyl]indol-5-yl]benzonitrile

4-[3-(4-Aminopiperidine-1-carbonyl)-6-(4-methylphenyl)-1-[(4-methylphenyl)methylsulfonyl]indol-5-yl]benzonitrile (PubChem CID 172442493) has the molecular formula C36H34N4O3S and a molecular weight of 602.70 g/mol. Its IUPAC name is 4-[3-(4-aminopiperidine-1-carbonyl)-6-(4-methylphenyl)-1-[(4-methylphenyl)methylsulfonyl]indol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-Aminopiperidine-1-carbonyl)-6-(4-methylphenyl)-1-[(4-methylphenyl)methylsulfonyl]indol-5-yl]benzonitrile
PubChem CID172442493
Molecular FormulaC36H34N4O3S
Molecular Weight602.70 g/mol
Exact Mass602.24
IUPAC Name4-[3-(4-aminopiperidine-1-carbonyl)-6-(4-methylphenyl)-1-[(4-methylphenyl)methylsulfonyl]indol-5-yl]benzonitrile
SMILESCC1=CC=C(C=C1)CS(=O)(=O)N2C=C(C3=CC(=C(C=C32)C4=CC=C(C=C4)C)C5=CC=C(C=C5)C#N)C(=O)N6CCC(CC6)N
InChIInChI=1S/C36H34N4O3S/c1-24-3-7-27(8-4-24)23-44(42,43)40-22-34(36(41)39-17-15-30(38)16-18-39)33-19-31(29-13-9-26(21-37)10-14-29)32(20-35(33)40)28-11-5-25(2)6-12-28/h3-14,19-20,22,30H,15-18,23,38H2,1-2H3
InChIKeyUYOCEEBWPPZWHJ-UHFFFAOYSA-N
XLogP5.90
TPSA118.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity1130

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.70
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-Cyano-N-[(1,2-dihydro-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-1-(1-ethylpropyl)-1H-indole-4-carboxamide
CID 72199293
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(4-piperazin-1-ylphenyl)-1-propan-2-ylindole-4-carboxamide
CID 68209992
3-(1-{[2-(dimethylamino)ethyl]sulfonyl}-4-piperidinyl)-5-phenyl-1H-indole-7-carboxamide
CID 11496203
2-[5-(Tert-butylsulfonylamino)-2-pyridinyl]-1-cyclohexyl-6-ethyl-5-fluoroindole-3-carboxamide
CID 66798197
3-[1-[3-(diethylamino)propylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide
CID 68792332
4-tert-butyl-N-[7-cyano-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide
CID 118197515
4-[2-[6-(1-Imino-1-oxo-1,4-thiazinane-4-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile
CID 158872942
US10723742, Example 18
CID 135339639
N-[4-[2-(5-cyano-1,3-dihydroisoindol-2-yl)ethyl]cyclohexyl]quinoline-4-carboxamide
CID 44374408
4-N-(4-cyanophenyl)-1-N-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butyl]benzene-1,4-dicarboxamide
CID 44532877
(E)-3-(3-acetyl-1H-indol-5-yl)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide;hydrochloride
CID 44533949
N-[[1-[[4-(cyclohexylsulfonylamino)phenyl]methyl]piperidin-4-yl]methyl]-1H-indole-3-carboxamide
CID 118712567

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-Aminopiperidine-1-carbonyl)-6-(4-methylphenyl)-1-[(4-methylphenyl)methylsulfonyl]indol-5-yl]benzonitrile?
The IUPAC name of 4-[3-(4-Aminopiperidine-1-carbonyl)-6-(4-methylphenyl)-1-[(4-methylphenyl)methylsulfonyl]indol-5-yl]benzonitrile (CID 172442493) is 4-[3-(4-aminopiperidine-1-carbonyl)-6-(4-methylphenyl)-1-[(4-methylphenyl)methylsulfonyl]indol-5-yl]benzonitrile.
What is the SMILES notation for 4-[3-(4-Aminopiperidine-1-carbonyl)-6-(4-methylphenyl)-1-[(4-methylphenyl)methylsulfonyl]indol-5-yl]benzonitrile?
The canonical SMILES for 4-[3-(4-Aminopiperidine-1-carbonyl)-6-(4-methylphenyl)-1-[(4-methylphenyl)methylsulfonyl]indol-5-yl]benzonitrile is CC1=CC=C(C=C1)CS(=O)(=O)N2C=C(C3=CC(=C(C=C32)C4=CC=C(C=C4)C)C5=CC=C(C=C5)C#N)C(=O)N6CCC(CC6)N.
What is the InChIKey of 4-[3-(4-Aminopiperidine-1-carbonyl)-6-(4-methylphenyl)-1-[(4-methylphenyl)methylsulfonyl]indol-5-yl]benzonitrile?
The InChIKey is UYOCEEBWPPZWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O3S/c1-24-3-7-27(8-4-24)23-44(42,43)40-22-34(36(41)39-17-15-30(38)16-18-39)33-19-31(29-13-9-26(21-37)10-14-29)32(20-35(33)40)28-11-5-25(2)6-12-28/h3-14,19-20,22,30H,15-18,23,38H2,1-2H3.
What are the key properties of 4-[3-(4-Aminopiperidine-1-carbonyl)-6-(4-methylphenyl)-1-[(4-methylphenyl)methylsulfonyl]indol-5-yl]benzonitrile?
4-[3-(4-Aminopiperidine-1-carbonyl)-6-(4-methylphenyl)-1-[(4-methylphenyl)methylsulfonyl]indol-5-yl]benzonitrile has a molecular weight of 602.70 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-Aminopiperidine-1-carbonyl)-6-(4-methylphenyl)-1-[(4-methylphenyl)methylsulfonyl]indol-5-yl]benzonitrile is sourced from PubChem (CID 172442493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).