3-(2-ethoxy-5-methoxyphenyl)-3-[4-(2-ethyl-4-pyridinyl)piperazin-1-yl]-1-quinolin-8-ylsulfonyl-2H-indole-5-carbonitrile

C38H38N6O4S — CID 140611734

IUPAC3-(2-ethoxy-5-methoxyphenyl)-3-[4-(2-ethyl-4-pyridinyl)piperazin-1-yl]-1-quinolin-8-ylsulfonyl-2H-indole-5-carbonitrile
SMILESCCOc1ccc(OC)cc1C1(N2CCN(c3ccnc(CC)c3)CC2)CN(S(=O)(=O)c2cccc3cccnc23)c2ccc(C#N)cc21
InChIInChI=1S/C38H38N6O4S/c1-4-29-23-30(15-17-40-29)42-18-20-43(21-19-42)38(33-24-31(47-3)12-14-35(33)48-5-2)26-44(34-13-11-27(25-39)22-32(34)38)49(45,46)36-10-6-8-28-9-7-16-41-37(28)36/h6-17,22-24H,4-5,18-21,26H2,1-3H3
InChIKeyNYRSWLUDDUYJDT-UHFFFAOYSA-N
MW674.83 g/mol
LogP5.75
Rot. Bonds9

About 3-(2-ethoxy-5-methoxyphenyl)-3-[4-(2-ethyl-4-pyridinyl)piperazin-1-yl]-1-quinolin-8-ylsulfonyl-2H-indole-5-carbonitrile

3-(2-ethoxy-5-methoxyphenyl)-3-[4-(2-ethyl-4-pyridinyl)piperazin-1-yl]-1-quinolin-8-ylsulfonyl-2H-indole-5-carbonitrile (PubChem CID 140611734) has the molecular formula C38H38N6O4S and a molecular weight of 674.83 g/mol. Its IUPAC name is 3-(2-ethoxy-5-methoxyphenyl)-3-[4-(2-ethyl-4-pyridinyl)piperazin-1-yl]-1-quinolin-8-ylsulfonyl-2H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-(2-ethoxy-5-methoxyphenyl)-3-[4-(2-ethyl-4-pyridinyl)piperazin-1-yl]-1-quinolin-8-ylsulfonyl-2H-indole-5-carbonitrile
PubChem CID140611734
Molecular FormulaC38H38N6O4S
Molecular Weight674.83 g/mol
Exact Mass674.27
IUPAC Name3-(2-ethoxy-5-methoxyphenyl)-3-[4-(2-ethyl-4-pyridinyl)piperazin-1-yl]-1-quinolin-8-ylsulfonyl-2H-indole-5-carbonitrile
SMILESCCOc1ccc(OC)cc1C1(N2CCN(c3ccnc(CC)c3)CC2)CN(S(=O)(=O)c2cccc3cccnc23)c2ccc(C#N)cc21
InChIInChI=1S/C38H38N6O4S/c1-4-29-23-30(15-17-40-29)42-18-20-43(21-19-42)38(33-24-31(47-3)12-14-35(33)48-5-2)26-44(34-13-11-27(25-39)22-32(34)38)49(45,46)36-10-6-8-28-9-7-16-41-37(28)36/h6-17,22-24H,4-5,18-21,26H2,1-3H3
InChIKeyNYRSWLUDDUYJDT-UHFFFAOYSA-N
XLogP5.75
TPSA111.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.83
LogP ≤ 55.75
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-methoxyphenyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2H-indole-5-carbonitrile
CID 140611755
3-(2-ethoxyphenyl)-1-(8-methoxyquinolin-5-yl)sulfonyl-3-(4-pyridin-4-ylpiperazin-1-yl)-2H-indole-5-carbonitrile
CID 140611725
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-(6-chloro-2-ethoxy-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[4-(2-propan-2-yl-4-pyridinyl)piperazin-1-yl]-2H-indole-5-carbonitrile
CID 140611728
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
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
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-(3-methylquinolin-8-yl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
CID 25063252
5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-methoxy-3-pyridinyl)-2H-indole
CID 140611704
1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[3-(4-methylpiperazin-1-yl)anilino]-2-oxoindole-5-carbonitrile
CID 67195932
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

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-5-methoxyphenyl)-3-[4-(2-ethyl-4-pyridinyl)piperazin-1-yl]-1-quinolin-8-ylsulfonyl-2H-indole-5-carbonitrile?
The IUPAC name of 3-(2-ethoxy-5-methoxyphenyl)-3-[4-(2-ethyl-4-pyridinyl)piperazin-1-yl]-1-quinolin-8-ylsulfonyl-2H-indole-5-carbonitrile (CID 140611734) is 3-(2-ethoxy-5-methoxyphenyl)-3-[4-(2-ethyl-4-pyridinyl)piperazin-1-yl]-1-quinolin-8-ylsulfonyl-2H-indole-5-carbonitrile.
What is the SMILES notation for 3-(2-ethoxy-5-methoxyphenyl)-3-[4-(2-ethyl-4-pyridinyl)piperazin-1-yl]-1-quinolin-8-ylsulfonyl-2H-indole-5-carbonitrile?
The canonical SMILES for 3-(2-ethoxy-5-methoxyphenyl)-3-[4-(2-ethyl-4-pyridinyl)piperazin-1-yl]-1-quinolin-8-ylsulfonyl-2H-indole-5-carbonitrile is CCOc1ccc(OC)cc1C1(N2CCN(c3ccnc(CC)c3)CC2)CN(S(=O)(=O)c2cccc3cccnc23)c2ccc(C#N)cc21.
What is the InChIKey of 3-(2-ethoxy-5-methoxyphenyl)-3-[4-(2-ethyl-4-pyridinyl)piperazin-1-yl]-1-quinolin-8-ylsulfonyl-2H-indole-5-carbonitrile?
The InChIKey is NYRSWLUDDUYJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N6O4S/c1-4-29-23-30(15-17-40-29)42-18-20-43(21-19-42)38(33-24-31(47-3)12-14-35(33)48-5-2)26-44(34-13-11-27(25-39)22-32(34)38)49(45,46)36-10-6-8-28-9-7-16-41-37(28)36/h6-17,22-24H,4-5,18-21,26H2,1-3H3.
What are the key properties of 3-(2-ethoxy-5-methoxyphenyl)-3-[4-(2-ethyl-4-pyridinyl)piperazin-1-yl]-1-quinolin-8-ylsulfonyl-2H-indole-5-carbonitrile?
3-(2-ethoxy-5-methoxyphenyl)-3-[4-(2-ethyl-4-pyridinyl)piperazin-1-yl]-1-quinolin-8-ylsulfonyl-2H-indole-5-carbonitrile has a molecular weight of 674.83 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-5-methoxyphenyl)-3-[4-(2-ethyl-4-pyridinyl)piperazin-1-yl]-1-quinolin-8-ylsulfonyl-2H-indole-5-carbonitrile is sourced from PubChem (CID 140611734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).