3-(1-oxo-2-phenylthian-4-yl)-5-phenyl-1H-indole-7-carboxamide

C26H24N2O2S — CID 145483626

IUPAC3-(1-oxo-2-phenylthian-4-yl)-5-phenyl-1H-indole-7-carboxamide
SMILESNC(=O)c1cc(-c2ccccc2)cc2c(C3CCS(=O)C(c4ccccc4)C3)c[nH]c12
InChIInChI=1S/C26H24N2O2S/c27-26(29)22-14-20(17-7-3-1-4-8-17)13-21-23(16-28-25(21)22)19-11-12-31(30)24(15-19)18-9-5-2-6-10-18/h1-10,13-14,16,19,24,28H,11-12,15H2,(H2,27,29)
InChIKeyXBGUCHIMUVKKCC-UHFFFAOYSA-N
MW428.56 g/mol
LogP5.30
Rot. Bonds4

About 3-(1-oxo-2-phenylthian-4-yl)-5-phenyl-1H-indole-7-carboxamide

3-(1-oxo-2-phenylthian-4-yl)-5-phenyl-1H-indole-7-carboxamide (PubChem CID 145483626) has the molecular formula C26H24N2O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is 3-(1-oxo-2-phenylthian-4-yl)-5-phenyl-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-(1-oxo-2-phenylthian-4-yl)-5-phenyl-1H-indole-7-carboxamide
PubChem CID145483626
Molecular FormulaC26H24N2O2S
Molecular Weight428.56 g/mol
Exact Mass428.16
IUPAC Name3-(1-oxo-2-phenylthian-4-yl)-5-phenyl-1H-indole-7-carboxamide
SMILESNC(=O)c1cc(-c2ccccc2)cc2c(C3CCS(=O)C(c4ccccc4)C3)c[nH]c12
InChIInChI=1S/C26H24N2O2S/c27-26(29)22-14-20(17-7-3-1-4-8-17)13-21-23(16-28-25(21)22)19-11-12-31(30)24(15-19)18-9-5-2-6-10-18/h1-10,13-14,16,19,24,28H,11-12,15H2,(H2,27,29)
InChIKeyXBGUCHIMUVKKCC-UHFFFAOYSA-N
XLogP5.30
TPSA75.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-oxo-2-phenylthian-4-yl)-5-phenyl-1H-indole-7-carboxamide?
The IUPAC name of 3-(1-oxo-2-phenylthian-4-yl)-5-phenyl-1H-indole-7-carboxamide (CID 145483626) is 3-(1-oxo-2-phenylthian-4-yl)-5-phenyl-1H-indole-7-carboxamide.
What is the SMILES notation for 3-(1-oxo-2-phenylthian-4-yl)-5-phenyl-1H-indole-7-carboxamide?
The canonical SMILES for 3-(1-oxo-2-phenylthian-4-yl)-5-phenyl-1H-indole-7-carboxamide is NC(=O)c1cc(-c2ccccc2)cc2c(C3CCS(=O)C(c4ccccc4)C3)c[nH]c12.
What is the InChIKey of 3-(1-oxo-2-phenylthian-4-yl)-5-phenyl-1H-indole-7-carboxamide?
The InChIKey is XBGUCHIMUVKKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2S/c27-26(29)22-14-20(17-7-3-1-4-8-17)13-21-23(16-28-25(21)22)19-11-12-31(30)24(15-19)18-9-5-2-6-10-18/h1-10,13-14,16,19,24,28H,11-12,15H2,(H2,27,29).
What are the key properties of 3-(1-oxo-2-phenylthian-4-yl)-5-phenyl-1H-indole-7-carboxamide?
3-(1-oxo-2-phenylthian-4-yl)-5-phenyl-1H-indole-7-carboxamide has a molecular weight of 428.56 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-oxo-2-phenylthian-4-yl)-5-phenyl-1H-indole-7-carboxamide is sourced from PubChem (CID 145483626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).