3-[(2R,4S)-1,1-dioxo-2-phenylthian-4-yl]-5-phenyl-1H-indole-7-carboxamide;methane

C27H28N2O3S — CID 160775289

IUPAC3-[(2R,4S)-1,1-dioxo-2-phenylthian-4-yl]-5-phenyl-1H-indole-7-carboxamide;methane
SMILESC.NC(=O)c1cc(-c2ccccc2)cc2c([C@H]3CCS(=O)(=O)[C@@H](c4ccccc4)C3)c[nH]c12
InChIInChI=1S/C26H24N2O3S.CH4/c27-26(29)22-14-20(17-7-3-1-4-8-17)13-21-23(16-28-25(21)22)19-11-12-32(30,31)24(15-19)18-9-5-2-6-10-18;/h1-10,13-14,16,19,24,28H,11-12,15H2,(H2,27,29);1H4/t19-,24+;/m0./s1
InChIKeyRZWBYBPTHIOMHQ-BROMNNCMSA-N
MW460.60 g/mol
LogP5.60
Rot. Bonds4

About 3-[(2R,4S)-1,1-dioxo-2-phenylthian-4-yl]-5-phenyl-1H-indole-7-carboxamide;methane

3-[(2R,4S)-1,1-dioxo-2-phenylthian-4-yl]-5-phenyl-1H-indole-7-carboxamide;methane (PubChem CID 160775289) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is 3-[(2R,4S)-1,1-dioxo-2-phenylthian-4-yl]-5-phenyl-1H-indole-7-carboxamide;methane.

Molecular Properties

Compound Name3-[(2R,4S)-1,1-dioxo-2-phenylthian-4-yl]-5-phenyl-1H-indole-7-carboxamide;methane
PubChem CID160775289
Molecular FormulaC27H28N2O3S
Molecular Weight460.60 g/mol
Exact Mass460.18
IUPAC Name3-[(2R,4S)-1,1-dioxo-2-phenylthian-4-yl]-5-phenyl-1H-indole-7-carboxamide;methane
SMILESC.NC(=O)c1cc(-c2ccccc2)cc2c([C@H]3CCS(=O)(=O)[C@@H](c4ccccc4)C3)c[nH]c12
InChIInChI=1S/C26H24N2O3S.CH4/c27-26(29)22-14-20(17-7-3-1-4-8-17)13-21-23(16-28-25(21)22)19-11-12-32(30,31)24(15-19)18-9-5-2-6-10-18;/h1-10,13-14,16,19,24,28H,11-12,15H2,(H2,27,29);1H4/t19-,24+;/m0./s1
InChIKeyRZWBYBPTHIOMHQ-BROMNNCMSA-N
XLogP5.60
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4S)-1,1-dioxo-2-phenylthian-4-yl]-5-phenyl-1H-indole-7-carboxamide;methane?
The IUPAC name of 3-[(2R,4S)-1,1-dioxo-2-phenylthian-4-yl]-5-phenyl-1H-indole-7-carboxamide;methane (CID 160775289) is 3-[(2R,4S)-1,1-dioxo-2-phenylthian-4-yl]-5-phenyl-1H-indole-7-carboxamide;methane.
What is the SMILES notation for 3-[(2R,4S)-1,1-dioxo-2-phenylthian-4-yl]-5-phenyl-1H-indole-7-carboxamide;methane?
The canonical SMILES for 3-[(2R,4S)-1,1-dioxo-2-phenylthian-4-yl]-5-phenyl-1H-indole-7-carboxamide;methane is C.NC(=O)c1cc(-c2ccccc2)cc2c([C@H]3CCS(=O)(=O)[C@@H](c4ccccc4)C3)c[nH]c12.
What is the InChIKey of 3-[(2R,4S)-1,1-dioxo-2-phenylthian-4-yl]-5-phenyl-1H-indole-7-carboxamide;methane?
The InChIKey is RZWBYBPTHIOMHQ-BROMNNCMSA-N. The full InChI is InChI=1S/C26H24N2O3S.CH4/c27-26(29)22-14-20(17-7-3-1-4-8-17)13-21-23(16-28-25(21)22)19-11-12-32(30,31)24(15-19)18-9-5-2-6-10-18;/h1-10,13-14,16,19,24,28H,11-12,15H2,(H2,27,29);1H4/t19-,24+;/m0./s1.
What are the key properties of 3-[(2R,4S)-1,1-dioxo-2-phenylthian-4-yl]-5-phenyl-1H-indole-7-carboxamide;methane?
3-[(2R,4S)-1,1-dioxo-2-phenylthian-4-yl]-5-phenyl-1H-indole-7-carboxamide;methane has a molecular weight of 460.60 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4S)-1,1-dioxo-2-phenylthian-4-yl]-5-phenyl-1H-indole-7-carboxamide;methane is sourced from PubChem (CID 160775289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).