3-(1-benzyl-5-nitroindol-3-yl)-N-(furan-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide

C30H24F3N3O4 — CID 83279167

IUPAC3-(1-benzyl-5-nitroindol-3-yl)-N-(furan-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CC(c1ccc(C(F)(F)F)cc1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)NCc1ccco1
InChIInChI=1S/C30H24F3N3O4/c31-30(32,33)22-10-8-21(9-11-22)25(16-29(37)34-17-24-7-4-14-40-24)27-19-35(18-20-5-2-1-3-6-20)28-13-12-23(36(38)39)15-26(27)28/h1-15,19,25H,16-18H2,(H,34,37)
InChIKeyKKPHHGHERYBZIO-UHFFFAOYSA-N
MW547.53 g/mol
LogP7.05
Rot. Bonds9

About 3-(1-benzyl-5-nitroindol-3-yl)-N-(furan-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide

3-(1-benzyl-5-nitroindol-3-yl)-N-(furan-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 83279167) has the molecular formula C30H24F3N3O4 and a molecular weight of 547.53 g/mol. Its IUPAC name is 3-(1-benzyl-5-nitroindol-3-yl)-N-(furan-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(1-benzyl-5-nitroindol-3-yl)-N-(furan-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID83279167
Molecular FormulaC30H24F3N3O4
Molecular Weight547.53 g/mol
Exact Mass547.17
IUPAC Name3-(1-benzyl-5-nitroindol-3-yl)-N-(furan-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CC(c1ccc(C(F)(F)F)cc1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)NCc1ccco1
InChIInChI=1S/C30H24F3N3O4/c31-30(32,33)22-10-8-21(9-11-22)25(16-29(37)34-17-24-7-4-14-40-24)27-19-35(18-20-5-2-1-3-6-20)28-13-12-23(36(38)39)15-26(27)28/h1-15,19,25H,16-18H2,(H,34,37)
InChIKeyKKPHHGHERYBZIO-UHFFFAOYSA-N
XLogP7.05
TPSA90.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.53
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(1-benzyl-5-nitroindol-3-yl)-N-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
CID 98443328
3-(1-benzylindol-3-yl)-3-(4-fluorophenyl)-N-(furan-2-ylmethyl)propanamide
CID 4578736
N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]-5-nitroindol-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 83287624
(3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(2-phenylethyl)propanamide
CID 93120140
(3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-phenylethyl)propanamide
CID 93120202
(3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-propylpropanamide
CID 93120205
3-(4-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 4019115
(3S)-N-benzyl-3-(1-benzyl-5-nitroindol-3-yl)-3-(3-fluorophenyl)propanamide
CID 93120246
3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)propanamide
CID 42801417
3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 42801418
(3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 93120163
N-(furan-2-ylmethyl)-3-(1-methylindol-3-yl)-3-(4-nitrophenyl)propanamide
CID 90488656

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-5-nitroindol-3-yl)-N-(furan-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-(1-benzyl-5-nitroindol-3-yl)-N-(furan-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide (CID 83279167) is 3-(1-benzyl-5-nitroindol-3-yl)-N-(furan-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-(1-benzyl-5-nitroindol-3-yl)-N-(furan-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-(1-benzyl-5-nitroindol-3-yl)-N-(furan-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide is O=C(CC(c1ccc(C(F)(F)F)cc1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)NCc1ccco1.
What is the InChIKey of 3-(1-benzyl-5-nitroindol-3-yl)-N-(furan-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is KKPHHGHERYBZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N3O4/c31-30(32,33)22-10-8-21(9-11-22)25(16-29(37)34-17-24-7-4-14-40-24)27-19-35(18-20-5-2-1-3-6-20)28-13-12-23(36(38)39)15-26(27)28/h1-15,19,25H,16-18H2,(H,34,37).
What are the key properties of 3-(1-benzyl-5-nitroindol-3-yl)-N-(furan-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide?
3-(1-benzyl-5-nitroindol-3-yl)-N-(furan-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 547.53 g/mol, XLogP of 7.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-5-nitroindol-3-yl)-N-(furan-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 83279167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).