1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-[(1S,4S)-5-pyridin-4-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]indole-5-carbonitrile

C36H35N5O7S — CID 68906062

IUPAC1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-[(1S,4S)-5-pyridin-4-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]indole-5-carbonitrile
SMILESCCOc1ccc(OC)cc1C1(N2C[C@@H]3C[C@H]2CN3c2ccncc2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21
InChIInChI=1S/C36H35N5O7S/c1-5-48-32-10-7-27(45-2)18-30(32)36(40-22-25-17-26(40)21-39(25)24-12-14-38-15-13-24)29-16-23(20-37)6-9-31(29)41(35(36)42)49(43,44)34-11-8-28(46-3)19-33(34)47-4/h6-16,18-19,25-26H,5,17,21-22H2,1-4H3/t25-,26-,36?/m0/s1
InChIKeyCDIJFZQYGBFYDF-XDUWZGRSSA-N
MW681.77 g/mol
LogP4.32
Rot. Bonds10

About 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-[(1S,4S)-5-pyridin-4-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]indole-5-carbonitrile

1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-[(1S,4S)-5-pyridin-4-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]indole-5-carbonitrile (PubChem CID 68906062) has the molecular formula C36H35N5O7S and a molecular weight of 681.77 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-[(1S,4S)-5-pyridin-4-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]indole-5-carbonitrile.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-[(1S,4S)-5-pyridin-4-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]indole-5-carbonitrile
PubChem CID68906062
Molecular FormulaC36H35N5O7S
Molecular Weight681.77 g/mol
Exact Mass681.23
IUPAC Name1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-[(1S,4S)-5-pyridin-4-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]indole-5-carbonitrile
SMILESCCOc1ccc(OC)cc1C1(N2C[C@@H]3C[C@H]2CN3c2ccncc2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21
InChIInChI=1S/C36H35N5O7S/c1-5-48-32-10-7-27(45-2)18-30(32)36(40-22-25-17-26(40)21-39(25)24-12-14-38-15-13-24)29-16-23(20-37)6-9-31(29)41(35(36)42)49(43,44)34-11-8-28(46-3)19-33(34)47-4/h6-16,18-19,25-26H,5,17,21-22H2,1-4H3/t25-,26-,36?/m0/s1
InChIKeyCDIJFZQYGBFYDF-XDUWZGRSSA-N
XLogP4.32
TPSA134.53 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.77
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

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
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
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
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-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
(3S)-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[3-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-1-yl]azetidin-1-yl]-2-oxoindole-5-carbonitrile
CID 118175362
N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-(4-oxopiperidin-1-yl)azetidine-1-carboxamide
CID 118173733
N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-[4-(3-methoxyazetidin-1-yl)piperidin-1-yl]azetidine-1-carboxamide
CID 118175389
2-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-cyano-2-pyridinyl)piperazine-1-carboxylic acid
CID 67608877
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
[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-(4-ethylpiperidin-1-yl)piperazine-1-carboxylate
CID 67163620
N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-[4-[3-(oxetan-3-yl)azetidin-1-yl]piperidin-1-yl]azetidine-1-carboxamide
CID 118175380

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-[(1S,4S)-5-pyridin-4-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]indole-5-carbonitrile?
The IUPAC name of 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-[(1S,4S)-5-pyridin-4-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]indole-5-carbonitrile (CID 68906062) is 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-[(1S,4S)-5-pyridin-4-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]indole-5-carbonitrile.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-[(1S,4S)-5-pyridin-4-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]indole-5-carbonitrile?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-[(1S,4S)-5-pyridin-4-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]indole-5-carbonitrile is CCOc1ccc(OC)cc1C1(N2C[C@@H]3C[C@H]2CN3c2ccncc2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-[(1S,4S)-5-pyridin-4-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]indole-5-carbonitrile?
The InChIKey is CDIJFZQYGBFYDF-XDUWZGRSSA-N. The full InChI is InChI=1S/C36H35N5O7S/c1-5-48-32-10-7-27(45-2)18-30(32)36(40-22-25-17-26(40)21-39(25)24-12-14-38-15-13-24)29-16-23(20-37)6-9-31(29)41(35(36)42)49(43,44)34-11-8-28(46-3)19-33(34)47-4/h6-16,18-19,25-26H,5,17,21-22H2,1-4H3/t25-,26-,36?/m0/s1.
What are the key properties of 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-[(1S,4S)-5-pyridin-4-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]indole-5-carbonitrile?
1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-[(1S,4S)-5-pyridin-4-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]indole-5-carbonitrile has a molecular weight of 681.77 g/mol, XLogP of 4.32, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-[(1S,4S)-5-pyridin-4-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]indole-5-carbonitrile is sourced from PubChem (CID 68906062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).