1-methyl-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxamide

C33H27F3N4O3 — CID 71456408

IUPAC1-methyl-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)c1cc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2n1C)c1ccccc1
InChIInChI=1S/C33H27F3N4O3/c1-37-32(43)29(21-8-4-3-5-9-21)39-31(42)28-19-22-18-24(16-17-27(22)40(28)2)38-30(41)26-11-7-6-10-25(26)20-12-14-23(15-13-20)33(34,35)36/h3-19,29H,1-2H3,(H,37,43)(H,38,41)(H,39,42)/t29-/m0/s1
InChIKeyJINDJRPDZUVMEM-LJAQVGFWSA-N
MW584.60 g/mol
LogP6.33
Rot. Bonds7

About 1-methyl-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxamide

1-methyl-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxamide (PubChem CID 71456408) has the molecular formula C33H27F3N4O3 and a molecular weight of 584.60 g/mol. Its IUPAC name is 1-methyl-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxamide
PubChem CID71456408
Molecular FormulaC33H27F3N4O3
Molecular Weight584.60 g/mol
Exact Mass584.20
IUPAC Name1-methyl-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)c1cc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2n1C)c1ccccc1
InChIInChI=1S/C33H27F3N4O3/c1-37-32(43)29(21-8-4-3-5-9-21)39-31(42)28-19-22-18-24(16-17-27(22)40(28)2)38-30(41)26-11-7-6-10-25(26)20-12-14-23(15-13-20)33(34,35)36/h3-19,29H,1-2H3,(H,37,43)(H,38,41)(H,39,42)/t29-/m0/s1
InChIKeyJINDJRPDZUVMEM-LJAQVGFWSA-N
XLogP6.33
TPSA92.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.60
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxamide?
The IUPAC name of 1-methyl-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxamide (CID 71456408) is 1-methyl-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxamide.
What is the SMILES notation for 1-methyl-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxamide?
The canonical SMILES for 1-methyl-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxamide is CNC(=O)[C@@H](NC(=O)c1cc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2n1C)c1ccccc1.
What is the InChIKey of 1-methyl-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxamide?
The InChIKey is JINDJRPDZUVMEM-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H27F3N4O3/c1-37-32(43)29(21-8-4-3-5-9-21)39-31(42)28-19-22-18-24(16-17-27(22)40(28)2)38-30(41)26-11-7-6-10-25(26)20-12-14-23(15-13-20)33(34,35)36/h3-19,29H,1-2H3,(H,37,43)(H,38,41)(H,39,42)/t29-/m0/s1.
What are the key properties of 1-methyl-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxamide?
1-methyl-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxamide has a molecular weight of 584.60 g/mol, XLogP of 6.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxamide is sourced from PubChem (CID 71456408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).