3-(2-ethoxy-3-pyridinyl)-1-(2-methoxyphenyl)sulfonyl-3-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]indol-2-one

C34H41N5O6S — CID 90097393

IUPAC3-(2-ethoxy-3-pyridinyl)-1-(2-methoxyphenyl)sulfonyl-3-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]indol-2-one
SMILESCCOc1ncccc1C1(CC(=O)N2CCC(N3CCN(C)CC3)CC2)C(=O)N(S(=O)(=O)c2ccccc2OC)c2ccccc21
InChIInChI=1S/C34H41N5O6S/c1-4-45-32-27(11-9-17-35-32)34(24-31(40)38-18-15-25(16-19-38)37-22-20-36(2)21-23-37)26-10-5-6-12-28(26)39(33(34)41)46(42,43)30-14-8-7-13-29(30)44-3/h5-14,17,25H,4,15-16,18-24H2,1-3H3
InChIKeyGPDSOAZZHLVHNV-UHFFFAOYSA-N
MW647.80 g/mol
LogP3.14
Rot. Bonds9

About 3-(2-ethoxy-3-pyridinyl)-1-(2-methoxyphenyl)sulfonyl-3-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]indol-2-one

3-(2-ethoxy-3-pyridinyl)-1-(2-methoxyphenyl)sulfonyl-3-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]indol-2-one (PubChem CID 90097393) has the molecular formula C34H41N5O6S and a molecular weight of 647.80 g/mol. Its IUPAC name is 3-(2-ethoxy-3-pyridinyl)-1-(2-methoxyphenyl)sulfonyl-3-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]indol-2-one.

Molecular Properties

Compound Name3-(2-ethoxy-3-pyridinyl)-1-(2-methoxyphenyl)sulfonyl-3-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]indol-2-one
PubChem CID90097393
Molecular FormulaC34H41N5O6S
Molecular Weight647.80 g/mol
Exact Mass647.28
IUPAC Name3-(2-ethoxy-3-pyridinyl)-1-(2-methoxyphenyl)sulfonyl-3-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]indol-2-one
SMILESCCOc1ncccc1C1(CC(=O)N2CCC(N3CCN(C)CC3)CC2)C(=O)N(S(=O)(=O)c2ccccc2OC)c2ccccc21
InChIInChI=1S/C34H41N5O6S/c1-4-45-32-27(11-9-17-35-32)34(24-31(40)38-18-15-25(16-19-38)37-22-20-36(2)21-23-37)26-10-5-6-12-28(26)39(33(34)41)46(42,43)30-14-8-7-13-29(30)44-3/h5-14,17,25H,4,15-16,18-24H2,1-3H3
InChIKeyGPDSOAZZHLVHNV-UHFFFAOYSA-N
XLogP3.14
TPSA112.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.80
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate
CID 45107786
[3-(2-ethoxy-3-pyridinyl)-5,6-difluoro-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] [4-(1-methylpiperidin-4-yl)piperazin-1-yl] carbonate
CID 68757357
1-(benzenesulfonyl)-3-(2-ethoxy-3-pyridinyl)-3-[2-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2-oxoindole-5-carbonitrile
CID 42634317
2-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxylic acid
CID 67088213
N-[6-cyano-3-(2-ethoxy-3-pyridinyl)-5-fluoro-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-propan-2-ylpiperidin-4-yl)piperazine-1-carboxamide
CID 42634729
N-[1-(benzenesulfonyl)-6-chloro-3-(2-ethoxy-3-pyridinyl)-5-fluoro-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide
CID 42634552
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
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
5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-3-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1H-indol-2-one
CID 67087506
N-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide
CID 90421835
N-[5-chloro-3-(2-ethoxyphenyl)-1-(2-methoxy-4-methylphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
CID 67165058
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

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-3-pyridinyl)-1-(2-methoxyphenyl)sulfonyl-3-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]indol-2-one?
The IUPAC name of 3-(2-ethoxy-3-pyridinyl)-1-(2-methoxyphenyl)sulfonyl-3-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]indol-2-one (CID 90097393) is 3-(2-ethoxy-3-pyridinyl)-1-(2-methoxyphenyl)sulfonyl-3-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]indol-2-one.
What is the SMILES notation for 3-(2-ethoxy-3-pyridinyl)-1-(2-methoxyphenyl)sulfonyl-3-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]indol-2-one?
The canonical SMILES for 3-(2-ethoxy-3-pyridinyl)-1-(2-methoxyphenyl)sulfonyl-3-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]indol-2-one is CCOc1ncccc1C1(CC(=O)N2CCC(N3CCN(C)CC3)CC2)C(=O)N(S(=O)(=O)c2ccccc2OC)c2ccccc21.
What is the InChIKey of 3-(2-ethoxy-3-pyridinyl)-1-(2-methoxyphenyl)sulfonyl-3-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]indol-2-one?
The InChIKey is GPDSOAZZHLVHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O6S/c1-4-45-32-27(11-9-17-35-32)34(24-31(40)38-18-15-25(16-19-38)37-22-20-36(2)21-23-37)26-10-5-6-12-28(26)39(33(34)41)46(42,43)30-14-8-7-13-29(30)44-3/h5-14,17,25H,4,15-16,18-24H2,1-3H3.
What are the key properties of 3-(2-ethoxy-3-pyridinyl)-1-(2-methoxyphenyl)sulfonyl-3-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]indol-2-one?
3-(2-ethoxy-3-pyridinyl)-1-(2-methoxyphenyl)sulfonyl-3-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]indol-2-one has a molecular weight of 647.80 g/mol, XLogP of 3.14, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-3-pyridinyl)-1-(2-methoxyphenyl)sulfonyl-3-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]indol-2-one is sourced from PubChem (CID 90097393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).