N-[[4-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide

C34H25F3N4O3 — CID 73352215

IUPACN-[[4-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide
SMILESO=C(NCc1ccc(NC(=O)c2cn(Cc3ccccc3)c3ccccc23)cc1)c1c[nH]c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C34H25F3N4O3/c35-34(36,37)23-12-15-26-29(16-23)38-18-27(31(26)42)32(43)39-17-21-10-13-24(14-11-21)40-33(44)28-20-41(19-22-6-2-1-3-7-22)30-9-5-4-8-25(28)30/h1-16,18,20H,17,19H2,(H,38,42)(H,39,43)(H,40,44)
InChIKeyMJXMDLXLEWRWPZ-UHFFFAOYSA-N
MW594.59 g/mol
LogP6.73
Rot. Bonds7

About N-[[4-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide

N-[[4-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide (PubChem CID 73352215) has the molecular formula C34H25F3N4O3 and a molecular weight of 594.59 g/mol. Its IUPAC name is N-[[4-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[[4-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide
PubChem CID73352215
Molecular FormulaC34H25F3N4O3
Molecular Weight594.59 g/mol
Exact Mass594.19
IUPAC NameN-[[4-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide
SMILESO=C(NCc1ccc(NC(=O)c2cn(Cc3ccccc3)c3ccccc23)cc1)c1c[nH]c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C34H25F3N4O3/c35-34(36,37)23-12-15-26-29(16-23)38-18-27(31(26)42)32(43)39-17-21-10-13-24(14-11-21)40-33(44)28-20-41(19-22-6-2-1-3-7-22)30-9-5-4-8-25(28)30/h1-16,18,20H,17,19H2,(H,38,42)(H,39,43)(H,40,44)
InChIKeyMJXMDLXLEWRWPZ-UHFFFAOYSA-N
XLogP6.73
TPSA95.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.59
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The IUPAC name of N-[[4-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide (CID 73352215) is N-[[4-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[[4-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[[4-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide is O=C(NCc1ccc(NC(=O)c2cn(Cc3ccccc3)c3ccccc23)cc1)c1c[nH]c2cc(C(F)(F)F)ccc2c1=O.
What is the InChIKey of N-[[4-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The InChIKey is MJXMDLXLEWRWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25F3N4O3/c35-34(36,37)23-12-15-26-29(16-23)38-18-27(31(26)42)32(43)39-17-21-10-13-24(14-11-21)40-33(44)28-20-41(19-22-6-2-1-3-7-22)30-9-5-4-8-25(28)30/h1-16,18,20H,17,19H2,(H,38,42)(H,39,43)(H,40,44).
What are the key properties of N-[[4-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide?
N-[[4-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide has a molecular weight of 594.59 g/mol, XLogP of 6.73, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl]-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxamide is sourced from PubChem (CID 73352215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).