3-(2-ethoxy-5-methoxyphenyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2H-indole-5-carbonitrile

C38H44N6O5S — CID 140611755

IUPAC3-(2-ethoxy-5-methoxyphenyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2H-indole-5-carbonitrile
SMILESCCOc1ccc(OC)cc1C1(N2CCN(C3CCN(C)CC3)CC2)CN(S(=O)(=O)c2ccc(OC)c3cccnc23)c2ccc(C#N)cc21
InChIInChI=1S/C38H44N6O5S/c1-5-49-35-11-9-29(47-3)24-32(35)38(43-21-19-42(20-22-43)28-14-17-41(2)18-15-28)26-44(33-10-8-27(25-39)23-31(33)38)50(45,46)36-13-12-34(48-4)30-7-6-16-40-37(30)36/h6-13,16,23-24,28H,5,14-15,17-22,26H2,1-4H3
InChIKeyNWZFROIIKPWEDW-UHFFFAOYSA-N
MW696.87 g/mol
LogP4.69
Rot. Bonds9

About 3-(2-ethoxy-5-methoxyphenyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2H-indole-5-carbonitrile

3-(2-ethoxy-5-methoxyphenyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2H-indole-5-carbonitrile (PubChem CID 140611755) has the molecular formula C38H44N6O5S and a molecular weight of 696.87 g/mol. Its IUPAC name is 3-(2-ethoxy-5-methoxyphenyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-(2-ethoxy-5-methoxyphenyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2H-indole-5-carbonitrile
PubChem CID140611755
Molecular FormulaC38H44N6O5S
Molecular Weight696.87 g/mol
Exact Mass696.31
IUPAC Name3-(2-ethoxy-5-methoxyphenyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2H-indole-5-carbonitrile
SMILESCCOc1ccc(OC)cc1C1(N2CCN(C3CCN(C)CC3)CC2)CN(S(=O)(=O)c2ccc(OC)c3cccnc23)c2ccc(C#N)cc21
InChIInChI=1S/C38H44N6O5S/c1-5-49-35-11-9-29(47-3)24-32(35)38(43-21-19-42(20-22-43)28-14-17-41(2)18-15-28)26-44(33-10-8-27(25-39)23-31(33)38)50(45,46)36-13-12-34(48-4)30-7-6-16-40-37(30)36/h6-13,16,23-24,28H,5,14-15,17-22,26H2,1-4H3
InChIKeyNWZFROIIKPWEDW-UHFFFAOYSA-N
XLogP4.69
TPSA111.47 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.87
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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)-3-[4-(2-ethyl-4-pyridinyl)piperazin-1-yl]-1-quinolin-8-ylsulfonyl-2H-indole-5-carbonitrile
CID 140611734
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-methoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile
CID 118513446
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)-2-oxo-3-(4-piperidin-4-ylpiperazin-1-yl)indole-5-carbonitrile;hydrochloride
CID 69031406
N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxamide
CID 118514137
N-[(3R)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxamide
CID 118514276
N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide
CID 67160560
(3S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-3-(2-ethoxy-5-methoxyphenyl)-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile
CID 118513487
N-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
CID 67160321
N-[5-cyano-1-(2-ethoxy-4-methoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide
CID 90309662

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-5-methoxyphenyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2H-indole-5-carbonitrile?
The IUPAC name of 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) is 3-(2-ethoxy-5-methoxyphenyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2H-indole-5-carbonitrile.
What is the SMILES notation for 3-(2-ethoxy-5-methoxyphenyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2H-indole-5-carbonitrile?
The canonical SMILES for 3-(2-ethoxy-5-methoxyphenyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2H-indole-5-carbonitrile is CCOc1ccc(OC)cc1C1(N2CCN(C3CCN(C)CC3)CC2)CN(S(=O)(=O)c2ccc(OC)c3cccnc23)c2ccc(C#N)cc21.
What is the InChIKey of 3-(2-ethoxy-5-methoxyphenyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2H-indole-5-carbonitrile?
The InChIKey is NWZFROIIKPWEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N6O5S/c1-5-49-35-11-9-29(47-3)24-32(35)38(43-21-19-42(20-22-43)28-14-17-41(2)18-15-28)26-44(33-10-8-27(25-39)23-31(33)38)50(45,46)36-13-12-34(48-4)30-7-6-16-40-37(30)36/h6-13,16,23-24,28H,5,14-15,17-22,26H2,1-4H3.
What are the key properties of 3-(2-ethoxy-5-methoxyphenyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2H-indole-5-carbonitrile?
3-(2-ethoxy-5-methoxyphenyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2H-indole-5-carbonitrile has a molecular weight of 696.87 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-5-methoxyphenyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2H-indole-5-carbonitrile is sourced from PubChem (CID 140611755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).