5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxo-N-(4-pyridin-4-ylpiperazin-1-yl)indole-3-carboxamide

C33H29FN6O5S — CID 66593059

IUPAC5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxo-N-(4-pyridin-4-ylpiperazin-1-yl)indole-3-carboxamide
SMILESCCOc1ccccc1C1(C(=O)NN2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccccc2F)c2ccc(C#N)cc21
InChIInChI=1S/C33H29FN6O5S/c1-2-45-29-9-5-3-7-25(29)33(31(41)37-39-19-17-38(18-20-39)24-13-15-36-16-14-24)26-21-23(22-35)11-12-28(26)40(32(33)42)46(43,44)30-10-6-4-8-27(30)34/h3-16,21H,2,17-20H2,1H3,(H,37,41)
InChIKeyUTEGBVYPCKSXAH-UHFFFAOYSA-N
MW640.70 g/mol
LogP3.37
Rot. Bonds8

About 5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxo-N-(4-pyridin-4-ylpiperazin-1-yl)indole-3-carboxamide

5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxo-N-(4-pyridin-4-ylpiperazin-1-yl)indole-3-carboxamide (PubChem CID 66593059) has the molecular formula C33H29FN6O5S and a molecular weight of 640.70 g/mol. Its IUPAC name is 5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxo-N-(4-pyridin-4-ylpiperazin-1-yl)indole-3-carboxamide.

Molecular Properties

Compound Name5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxo-N-(4-pyridin-4-ylpiperazin-1-yl)indole-3-carboxamide
PubChem CID66593059
Molecular FormulaC33H29FN6O5S
Molecular Weight640.70 g/mol
Exact Mass640.19
IUPAC Name5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxo-N-(4-pyridin-4-ylpiperazin-1-yl)indole-3-carboxamide
SMILESCCOc1ccccc1C1(C(=O)NN2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccccc2F)c2ccc(C#N)cc21
InChIInChI=1S/C33H29FN6O5S/c1-2-45-29-9-5-3-7-25(29)33(31(41)37-39-19-17-38(18-20-39)24-13-15-36-16-14-24)26-21-23(22-35)11-12-28(26)40(32(33)42)46(43,44)30-10-6-4-8-27(30)34/h3-16,21H,2,17-20H2,1H3,(H,37,41)
InChIKeyUTEGBVYPCKSXAH-UHFFFAOYSA-N
XLogP3.37
TPSA135.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.70
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxo-N-(4-pyridin-4-ylpiperazin-1-yl)indole-3-carboxamide?
The IUPAC name of 5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxo-N-(4-pyridin-4-ylpiperazin-1-yl)indole-3-carboxamide (CID 66593059) is 5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxo-N-(4-pyridin-4-ylpiperazin-1-yl)indole-3-carboxamide.
What is the SMILES notation for 5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxo-N-(4-pyridin-4-ylpiperazin-1-yl)indole-3-carboxamide?
The canonical SMILES for 5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxo-N-(4-pyridin-4-ylpiperazin-1-yl)indole-3-carboxamide is CCOc1ccccc1C1(C(=O)NN2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccccc2F)c2ccc(C#N)cc21.
What is the InChIKey of 5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxo-N-(4-pyridin-4-ylpiperazin-1-yl)indole-3-carboxamide?
The InChIKey is UTEGBVYPCKSXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN6O5S/c1-2-45-29-9-5-3-7-25(29)33(31(41)37-39-19-17-38(18-20-39)24-13-15-36-16-14-24)26-21-23(22-35)11-12-28(26)40(32(33)42)46(43,44)30-10-6-4-8-27(30)34/h3-16,21H,2,17-20H2,1H3,(H,37,41).
What are the key properties of 5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxo-N-(4-pyridin-4-ylpiperazin-1-yl)indole-3-carboxamide?
5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxo-N-(4-pyridin-4-ylpiperazin-1-yl)indole-3-carboxamide has a molecular weight of 640.70 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxo-N-(4-pyridin-4-ylpiperazin-1-yl)indole-3-carboxamide is sourced from PubChem (CID 66593059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).