3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[(4-piperazin-1-ylphenyl)methylamino]indole-5-carbonitrile

C34H33FN6O5S — CID 67194983

IUPAC3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[(4-piperazin-1-ylphenyl)methylamino]indole-5-carbonitrile
SMILESCCOc1ncccc1C1(NCc2ccc(N3CCNCC3)cc2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2)c2cc(F)c(C#N)cc21
InChIInChI=1S/C34H33FN6O5S/c1-3-46-32-28(5-4-14-38-32)34(39-22-23-6-8-25(9-7-23)40-17-15-37-16-18-40)29-19-24(21-36)30(35)20-31(29)41(33(34)42)47(43,44)27-12-10-26(45-2)11-13-27/h4-14,19-20,37,39H,3,15-18,22H2,1-2H3
InChIKeyYMEQUUZPCMCQLP-UHFFFAOYSA-N
MW656.74 g/mol
LogP3.68
Rot. Bonds10

About 3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[(4-piperazin-1-ylphenyl)methylamino]indole-5-carbonitrile

3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[(4-piperazin-1-ylphenyl)methylamino]indole-5-carbonitrile (PubChem CID 67194983) has the molecular formula C34H33FN6O5S and a molecular weight of 656.74 g/mol. Its IUPAC name is 3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[(4-piperazin-1-ylphenyl)methylamino]indole-5-carbonitrile.

Molecular Properties

Compound Name3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[(4-piperazin-1-ylphenyl)methylamino]indole-5-carbonitrile
PubChem CID67194983
Molecular FormulaC34H33FN6O5S
Molecular Weight656.74 g/mol
Exact Mass656.22
IUPAC Name3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[(4-piperazin-1-ylphenyl)methylamino]indole-5-carbonitrile
SMILESCCOc1ncccc1C1(NCc2ccc(N3CCNCC3)cc2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2)c2cc(F)c(C#N)cc21
InChIInChI=1S/C34H33FN6O5S/c1-3-46-32-28(5-4-14-38-32)34(39-22-23-6-8-25(9-7-23)40-17-15-37-16-18-40)29-19-24(21-36)30(35)20-31(29)41(33(34)42)47(43,44)27-12-10-26(45-2)11-13-27/h4-14,19-20,37,39H,3,15-18,22H2,1-2H3
InChIKeyYMEQUUZPCMCQLP-UHFFFAOYSA-N
XLogP3.68
TPSA136.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.74
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[(4-piperazin-1-ylphenyl)methylamino]indole-5-carbonitrile?
The IUPAC name of 3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[(4-piperazin-1-ylphenyl)methylamino]indole-5-carbonitrile (CID 67194983) is 3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[(4-piperazin-1-ylphenyl)methylamino]indole-5-carbonitrile.
What is the SMILES notation for 3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[(4-piperazin-1-ylphenyl)methylamino]indole-5-carbonitrile?
The canonical SMILES for 3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[(4-piperazin-1-ylphenyl)methylamino]indole-5-carbonitrile is CCOc1ncccc1C1(NCc2ccc(N3CCNCC3)cc2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2)c2cc(F)c(C#N)cc21.
What is the InChIKey of 3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[(4-piperazin-1-ylphenyl)methylamino]indole-5-carbonitrile?
The InChIKey is YMEQUUZPCMCQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN6O5S/c1-3-46-32-28(5-4-14-38-32)34(39-22-23-6-8-25(9-7-23)40-17-15-37-16-18-40)29-19-24(21-36)30(35)20-31(29)41(33(34)42)47(43,44)27-12-10-26(45-2)11-13-27/h4-14,19-20,37,39H,3,15-18,22H2,1-2H3.
What are the key properties of 3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[(4-piperazin-1-ylphenyl)methylamino]indole-5-carbonitrile?
3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[(4-piperazin-1-ylphenyl)methylamino]indole-5-carbonitrile has a molecular weight of 656.74 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-3-pyridinyl)-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[(4-piperazin-1-ylphenyl)methylamino]indole-5-carbonitrile is sourced from PubChem (CID 67194983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).