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

C36H34N6O4S — CID 140611725

IUPAC3-(2-ethoxyphenyl)-1-(8-methoxyquinolin-5-yl)sulfonyl-3-(4-pyridin-4-ylpiperazin-1-yl)-2H-indole-5-carbonitrile
SMILESCCOc1ccccc1C1(N2CCN(c3ccncc3)CC2)CN(S(=O)(=O)c2ccc(OC)c3ncccc23)c2ccc(C#N)cc21
InChIInChI=1S/C36H34N6O4S/c1-3-46-32-9-5-4-8-29(32)36(41-21-19-40(20-22-41)27-14-17-38-18-15-27)25-42(31-11-10-26(24-37)23-30(31)36)47(43,44)34-13-12-33(45-2)35-28(34)7-6-16-39-35/h4-18,23H,3,19-22,25H2,1-2H3
InChIKeyYFEWJOQSUKNMIU-UHFFFAOYSA-N
MW646.77 g/mol
LogP5.18
Rot. Bonds8

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

3-(2-ethoxyphenyl)-1-(8-methoxyquinolin-5-yl)sulfonyl-3-(4-pyridin-4-ylpiperazin-1-yl)-2H-indole-5-carbonitrile (PubChem CID 140611725) has the molecular formula C36H34N6O4S and a molecular weight of 646.77 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-1-(8-methoxyquinolin-5-yl)sulfonyl-3-(4-pyridin-4-ylpiperazin-1-yl)-2H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-1-(8-methoxyquinolin-5-yl)sulfonyl-3-(4-pyridin-4-ylpiperazin-1-yl)-2H-indole-5-carbonitrile
PubChem CID140611725
Molecular FormulaC36H34N6O4S
Molecular Weight646.77 g/mol
Exact Mass646.24
IUPAC Name3-(2-ethoxyphenyl)-1-(8-methoxyquinolin-5-yl)sulfonyl-3-(4-pyridin-4-ylpiperazin-1-yl)-2H-indole-5-carbonitrile
SMILESCCOc1ccccc1C1(N2CCN(c3ccncc3)CC2)CN(S(=O)(=O)c2ccc(OC)c3ncccc23)c2ccc(C#N)cc21
InChIInChI=1S/C36H34N6O4S/c1-3-46-32-9-5-4-8-29(32)36(41-21-19-40(20-22-41)27-14-17-38-18-15-27)25-42(31-11-10-26(24-37)23-30(31)36)47(43,44)34-13-12-33(45-2)35-28(34)7-6-16-39-35/h4-18,23H,3,19-22,25H2,1-2H3
InChIKeyYFEWJOQSUKNMIU-UHFFFAOYSA-N
XLogP5.18
TPSA111.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.77
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-(2-ethoxy-5-ethylphenyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2H-indole-5-carbonitrile
CID 140611726
3-(2-ethoxy-5-methylphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-(4-pyridin-4-ylpiperazin-1-yl)-2H-indole-5-carbonitrile
CID 140611694
3-(2-ethoxy-5-methoxyphenyl)-3-[4-(2-ethyl-4-pyridinyl)piperazin-1-yl]-1-quinolin-8-ylsulfonyl-2H-indole-5-carbonitrile
CID 140611734
3-(2-ethoxy-5-methoxyphenyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2H-indole-5-carbonitrile
CID 140611755
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)-1-(3-methylquinolin-8-yl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
CID 25063252
3-(2-ethoxyphenyl)-2-oxo-1-(4-propan-2-ylphenyl)sulfonyl-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
CID 68908735
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
5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-methoxy-3-pyridinyl)-2H-indole
CID 140611704
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
N-[5-cyano-3-(2-ethoxyphenyl)-2-oxo-1-thiophen-3-ylsulfonylindol-3-yl]-4-pyridin-4-ylpiperazine-1-carboxamide
CID 11853584

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-1-(8-methoxyquinolin-5-yl)sulfonyl-3-(4-pyridin-4-ylpiperazin-1-yl)-2H-indole-5-carbonitrile?
The IUPAC name of 3-(2-ethoxyphenyl)-1-(8-methoxyquinolin-5-yl)sulfonyl-3-(4-pyridin-4-ylpiperazin-1-yl)-2H-indole-5-carbonitrile (CID 140611725) is 3-(2-ethoxyphenyl)-1-(8-methoxyquinolin-5-yl)sulfonyl-3-(4-pyridin-4-ylpiperazin-1-yl)-2H-indole-5-carbonitrile.
What is the SMILES notation for 3-(2-ethoxyphenyl)-1-(8-methoxyquinolin-5-yl)sulfonyl-3-(4-pyridin-4-ylpiperazin-1-yl)-2H-indole-5-carbonitrile?
The canonical SMILES for 3-(2-ethoxyphenyl)-1-(8-methoxyquinolin-5-yl)sulfonyl-3-(4-pyridin-4-ylpiperazin-1-yl)-2H-indole-5-carbonitrile is CCOc1ccccc1C1(N2CCN(c3ccncc3)CC2)CN(S(=O)(=O)c2ccc(OC)c3ncccc23)c2ccc(C#N)cc21.
What is the InChIKey of 3-(2-ethoxyphenyl)-1-(8-methoxyquinolin-5-yl)sulfonyl-3-(4-pyridin-4-ylpiperazin-1-yl)-2H-indole-5-carbonitrile?
The InChIKey is YFEWJOQSUKNMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N6O4S/c1-3-46-32-9-5-4-8-29(32)36(41-21-19-40(20-22-41)27-14-17-38-18-15-27)25-42(31-11-10-26(24-37)23-30(31)36)47(43,44)34-13-12-33(45-2)35-28(34)7-6-16-39-35/h4-18,23H,3,19-22,25H2,1-2H3.
What are the key properties of 3-(2-ethoxyphenyl)-1-(8-methoxyquinolin-5-yl)sulfonyl-3-(4-pyridin-4-ylpiperazin-1-yl)-2H-indole-5-carbonitrile?
3-(2-ethoxyphenyl)-1-(8-methoxyquinolin-5-yl)sulfonyl-3-(4-pyridin-4-ylpiperazin-1-yl)-2H-indole-5-carbonitrile has a molecular weight of 646.77 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-1-(8-methoxyquinolin-5-yl)sulfonyl-3-(4-pyridin-4-ylpiperazin-1-yl)-2H-indole-5-carbonitrile is sourced from PubChem (CID 140611725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).