3-(2-ethoxy-5-methylphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-(4-pyridin-4-ylpiperazin-1-yl)-2H-indole-5-carbonitrile

C33H34N6O4S — CID 140611694

IUPAC3-(2-ethoxy-5-methylphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-(4-pyridin-4-ylpiperazin-1-yl)-2H-indole-5-carbonitrile
SMILESCCOc1ccc(C)cc1C1(N2CCN(c3ccncc3)CC2)CN(S(=O)(=O)c2ccc(OC)cn2)c2ccc(C#N)cc21
InChIInChI=1S/C33H34N6O4S/c1-4-43-31-9-5-24(2)19-29(31)33(38-17-15-37(16-18-38)26-11-13-35-14-12-26)23-39(30-8-6-25(21-34)20-28(30)33)44(40,41)32-10-7-27(42-3)22-36-32/h5-14,19-20,22H,4,15-18,23H2,1-3H3
InChIKeyJIVIAJSSVANNOV-UHFFFAOYSA-N
MW610.74 g/mol
LogP4.34
Rot. Bonds8

About 3-(2-ethoxy-5-methylphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-(4-pyridin-4-ylpiperazin-1-yl)-2H-indole-5-carbonitrile

3-(2-ethoxy-5-methylphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-(4-pyridin-4-ylpiperazin-1-yl)-2H-indole-5-carbonitrile (PubChem CID 140611694) has the molecular formula C33H34N6O4S and a molecular weight of 610.74 g/mol. Its IUPAC name is 3-(2-ethoxy-5-methylphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-(4-pyridin-4-ylpiperazin-1-yl)-2H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-(2-ethoxy-5-methylphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-(4-pyridin-4-ylpiperazin-1-yl)-2H-indole-5-carbonitrile
PubChem CID140611694
Molecular FormulaC33H34N6O4S
Molecular Weight610.74 g/mol
Exact Mass610.24
IUPAC Name3-(2-ethoxy-5-methylphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-(4-pyridin-4-ylpiperazin-1-yl)-2H-indole-5-carbonitrile
SMILESCCOc1ccc(C)cc1C1(N2CCN(c3ccncc3)CC2)CN(S(=O)(=O)c2ccc(OC)cn2)c2ccc(C#N)cc21
InChIInChI=1S/C33H34N6O4S/c1-4-43-31-9-5-24(2)19-29(31)33(38-17-15-37(16-18-38)26-11-13-35-14-12-26)23-39(30-8-6-25(21-34)20-28(30)33)44(40,41)32-10-7-27(42-3)22-36-32/h5-14,19-20,22H,4,15-18,23H2,1-3H3
InChIKeyJIVIAJSSVANNOV-UHFFFAOYSA-N
XLogP4.34
TPSA111.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.74
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-(2-ethoxyphenyl)-1-(8-methoxyquinolin-5-yl)sulfonyl-3-(4-pyridin-4-ylpiperazin-1-yl)-2H-indole-5-carbonitrile
CID 140611725
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
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-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
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-(2-ethoxyphenyl)-1-(3-methylquinolin-8-yl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
CID 25063252
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-(1-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
CID 68905069
(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
3-(2-ethoxy-5-methoxyphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[6-[4-(oxetan-3-yl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile
CID 118513471

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-5-methylphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-(4-pyridin-4-ylpiperazin-1-yl)-2H-indole-5-carbonitrile?
The IUPAC name of 3-(2-ethoxy-5-methylphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-(4-pyridin-4-ylpiperazin-1-yl)-2H-indole-5-carbonitrile (CID 140611694) is 3-(2-ethoxy-5-methylphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-(4-pyridin-4-ylpiperazin-1-yl)-2H-indole-5-carbonitrile.
What is the SMILES notation for 3-(2-ethoxy-5-methylphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-(4-pyridin-4-ylpiperazin-1-yl)-2H-indole-5-carbonitrile?
The canonical SMILES for 3-(2-ethoxy-5-methylphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-(4-pyridin-4-ylpiperazin-1-yl)-2H-indole-5-carbonitrile is CCOc1ccc(C)cc1C1(N2CCN(c3ccncc3)CC2)CN(S(=O)(=O)c2ccc(OC)cn2)c2ccc(C#N)cc21.
What is the InChIKey of 3-(2-ethoxy-5-methylphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-(4-pyridin-4-ylpiperazin-1-yl)-2H-indole-5-carbonitrile?
The InChIKey is JIVIAJSSVANNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O4S/c1-4-43-31-9-5-24(2)19-29(31)33(38-17-15-37(16-18-38)26-11-13-35-14-12-26)23-39(30-8-6-25(21-34)20-28(30)33)44(40,41)32-10-7-27(42-3)22-36-32/h5-14,19-20,22H,4,15-18,23H2,1-3H3.
What are the key properties of 3-(2-ethoxy-5-methylphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-(4-pyridin-4-ylpiperazin-1-yl)-2H-indole-5-carbonitrile?
3-(2-ethoxy-5-methylphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-(4-pyridin-4-ylpiperazin-1-yl)-2H-indole-5-carbonitrile has a molecular weight of 610.74 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-5-methylphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-(4-pyridin-4-ylpiperazin-1-yl)-2H-indole-5-carbonitrile is sourced from PubChem (CID 140611694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).