3-(2-ethoxyphenyl)-1-(3-methylquinolin-8-yl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile

C36H32N6O4S — CID 25063252

IUPAC3-(2-ethoxyphenyl)-1-(3-methylquinolin-8-yl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
SMILESCCOc1ccccc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2cccc3cc(C)cnc23)c2ccc(C#N)cc21
InChIInChI=1S/C36H32N6O4S/c1-3-46-32-9-5-4-8-29(32)36(41-19-17-40(18-20-41)28-13-15-38-16-14-28)30-22-26(23-37)11-12-31(30)42(35(36)43)47(44,45)33-10-6-7-27-21-25(2)24-39-34(27)33/h4-16,21-22,24H,3,17-20H2,1-2H3
InChIKeyGMXQBGYHJUPXCU-UHFFFAOYSA-N
MW644.76 g/mol
LogP5.01
Rot. Bonds7

About 3-(2-ethoxyphenyl)-1-(3-methylquinolin-8-yl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile

3-(2-ethoxyphenyl)-1-(3-methylquinolin-8-yl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile (PubChem CID 25063252) has the molecular formula C36H32N6O4S and a molecular weight of 644.76 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-1-(3-methylquinolin-8-yl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-1-(3-methylquinolin-8-yl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
PubChem CID25063252
Molecular FormulaC36H32N6O4S
Molecular Weight644.76 g/mol
Exact Mass644.22
IUPAC Name3-(2-ethoxyphenyl)-1-(3-methylquinolin-8-yl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
SMILESCCOc1ccccc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2cccc3cc(C)cnc23)c2ccc(C#N)cc21
InChIInChI=1S/C36H32N6O4S/c1-3-46-32-9-5-4-8-29(32)36(41-19-17-40(18-20-41)28-13-15-38-16-14-28)30-22-26(23-37)11-12-31(30)42(35(36)43)47(44,45)33-10-6-7-27-21-25(2)24-39-34(27)33/h4-16,21-22,24H,3,17-20H2,1-2H3
InChIKeyGMXQBGYHJUPXCU-UHFFFAOYSA-N
XLogP5.01
TPSA119.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.76
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-(4-chloro-2-fluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
CID 68903162
3-(2-ethoxyphenyl)-1-(4-ethylphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
CID 68906061
3-(2-ethoxyphenyl)-2-oxo-1-(4-propan-2-ylphenyl)sulfonyl-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
CID 68908735
3-(2-ethoxyphenyl)-1-(1-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
CID 68905069
3-(2-ethoxyphenyl)-2-oxo-3-(5-pyridin-4-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-quinolin-8-ylsulfonylindole-5-carbonitrile
CID 77498019
1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-5-methoxyphenyl)-3-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-oxoindole-5-carbonitrile
CID 69031826
3-(6-chloro-2-ethoxy-3-pyridinyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2-oxoindole-5-carbonitrile
CID 87452265
3-(2-ethoxyphenyl)-1-(8-methoxyquinolin-5-yl)sulfonyl-3-(4-pyridin-4-ylpiperazin-1-yl)-2H-indole-5-carbonitrile
CID 140611725
N-[5-cyano-3-(2-ethoxyphenyl)-2-oxo-1-thiophen-3-ylsulfonylindol-3-yl]-4-pyridin-4-ylpiperazine-1-carboxamide
CID 11853584
5-chloro-1-(4-chlorophenyl)sulfonyl-3-(2-methoxyphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)indol-2-one
CID 68907053
3-(2-ethoxy-5-methylphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-(4-pyridin-4-ylpiperazin-1-yl)-2H-indole-5-carbonitrile
CID 140611694
1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-5-methoxyphenyl)-3-[6-(2-methyl-4-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile
CID 118513451

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-1-(3-methylquinolin-8-yl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile?
The IUPAC name of 3-(2-ethoxyphenyl)-1-(3-methylquinolin-8-yl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile (CID 25063252) is 3-(2-ethoxyphenyl)-1-(3-methylquinolin-8-yl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile.
What is the SMILES notation for 3-(2-ethoxyphenyl)-1-(3-methylquinolin-8-yl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile?
The canonical SMILES for 3-(2-ethoxyphenyl)-1-(3-methylquinolin-8-yl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile is CCOc1ccccc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2cccc3cc(C)cnc23)c2ccc(C#N)cc21.
What is the InChIKey of 3-(2-ethoxyphenyl)-1-(3-methylquinolin-8-yl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile?
The InChIKey is GMXQBGYHJUPXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N6O4S/c1-3-46-32-9-5-4-8-29(32)36(41-19-17-40(18-20-41)28-13-15-38-16-14-28)30-22-26(23-37)11-12-31(30)42(35(36)43)47(44,45)33-10-6-7-27-21-25(2)24-39-34(27)33/h4-16,21-22,24H,3,17-20H2,1-2H3.
What are the key properties of 3-(2-ethoxyphenyl)-1-(3-methylquinolin-8-yl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile?
3-(2-ethoxyphenyl)-1-(3-methylquinolin-8-yl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile has a molecular weight of 644.76 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-1-(3-methylquinolin-8-yl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile is sourced from PubChem (CID 25063252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).