3-(2-ethoxy-5-ethylphenyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2H-indole-5-carbonitrile

C39H40N6O4S — CID 140611726

IUPAC3-(2-ethoxy-5-ethylphenyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2H-indole-5-carbonitrile
SMILESCCOc1ccc(CC)cc1C1(N2CCN(c3ccnc(C)c3)CC2)CN(S(=O)(=O)c2ccc(OC)c3cccnc23)c2ccc(C#N)cc21
InChIInChI=1S/C39H40N6O4S/c1-5-28-10-12-36(49-6-2)33(23-28)39(44-20-18-43(19-21-44)30-15-17-41-27(3)22-30)26-45(34-11-9-29(25-40)24-32(34)39)50(46,47)37-14-13-35(48-4)31-8-7-16-42-38(31)37/h7-17,22-24H,5-6,18-21,26H2,1-4H3
InChIKeyDNFVFDWUKQYOER-UHFFFAOYSA-N
MW688.85 g/mol
LogP6.05
Rot. Bonds9

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

3-(2-ethoxy-5-ethylphenyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2H-indole-5-carbonitrile (PubChem CID 140611726) has the molecular formula C39H40N6O4S and a molecular weight of 688.85 g/mol. Its IUPAC name is 3-(2-ethoxy-5-ethylphenyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-(2-ethoxy-5-ethylphenyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2H-indole-5-carbonitrile
PubChem CID140611726
Molecular FormulaC39H40N6O4S
Molecular Weight688.85 g/mol
Exact Mass688.28
IUPAC Name3-(2-ethoxy-5-ethylphenyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2H-indole-5-carbonitrile
SMILESCCOc1ccc(CC)cc1C1(N2CCN(c3ccnc(C)c3)CC2)CN(S(=O)(=O)c2ccc(OC)c3cccnc23)c2ccc(C#N)cc21
InChIInChI=1S/C39H40N6O4S/c1-5-28-10-12-36(49-6-2)33(23-28)39(44-20-18-43(19-21-44)30-15-17-41-27(3)22-30)26-45(34-11-9-29(25-40)24-32(34)39)50(46,47)37-14-13-35(48-4)31-8-7-16-42-38(31)37/h7-17,22-24H,5-6,18-21,26H2,1-4H3
InChIKeyDNFVFDWUKQYOER-UHFFFAOYSA-N
XLogP6.05
TPSA111.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.85
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Launch Full Analysis

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-(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
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-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-[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-methoxy-2-pyridinyl)sulfonyl]-3-[4-(2-propan-2-yl-4-pyridinyl)piperazin-1-yl]-2H-indole-5-carbonitrile
CID 140611728
3-(2-ethoxyphenyl)-1-(4-ethylphenyl)sulfonyl-2-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)indole-5-carbonitrile
CID 68906061
(4-cyano-2-ethoxyphenyl) 8-methylquinoline-5-sulfonate
CID 55559355
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

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-5-ethylphenyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2H-indole-5-carbonitrile?
The IUPAC name of 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) is 3-(2-ethoxy-5-ethylphenyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2H-indole-5-carbonitrile.
What is the SMILES notation for 3-(2-ethoxy-5-ethylphenyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2H-indole-5-carbonitrile?
The canonical SMILES for 3-(2-ethoxy-5-ethylphenyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2H-indole-5-carbonitrile is CCOc1ccc(CC)cc1C1(N2CCN(c3ccnc(C)c3)CC2)CN(S(=O)(=O)c2ccc(OC)c3cccnc23)c2ccc(C#N)cc21.
What is the InChIKey of 3-(2-ethoxy-5-ethylphenyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2H-indole-5-carbonitrile?
The InChIKey is DNFVFDWUKQYOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N6O4S/c1-5-28-10-12-36(49-6-2)33(23-28)39(44-20-18-43(19-21-44)30-15-17-41-27(3)22-30)26-45(34-11-9-29(25-40)24-32(34)39)50(46,47)37-14-13-35(48-4)31-8-7-16-42-38(31)37/h7-17,22-24H,5-6,18-21,26H2,1-4H3.
What are the key properties of 3-(2-ethoxy-5-ethylphenyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2H-indole-5-carbonitrile?
3-(2-ethoxy-5-ethylphenyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2H-indole-5-carbonitrile has a molecular weight of 688.85 g/mol, XLogP of 6.05, 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-ethylphenyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2H-indole-5-carbonitrile is sourced from PubChem (CID 140611726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).