(3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(2-phenylethyl)propanamide

C32H29N3O3 — CID 93120140

IUPAC(3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(2-phenylethyl)propanamide
SMILESO=C(C[C@H](c1ccccc1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)NCCc1ccccc1
InChIInChI=1S/C32H29N3O3/c36-32(33-19-18-24-10-4-1-5-11-24)21-28(26-14-8-3-9-15-26)30-23-34(22-25-12-6-2-7-13-25)31-17-16-27(35(37)38)20-29(30)31/h1-17,20,23,28H,18-19,21-22H2,(H,33,36)/t28-/m1/s1
InChIKeyDGZYEMGJDQDCDF-MUUNZHRXSA-N
MW503.60 g/mol
LogP6.48
Rot. Bonds10

About (3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(2-phenylethyl)propanamide

(3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(2-phenylethyl)propanamide (PubChem CID 93120140) has the molecular formula C32H29N3O3 and a molecular weight of 503.60 g/mol. Its IUPAC name is (3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name(3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(2-phenylethyl)propanamide
PubChem CID93120140
Molecular FormulaC32H29N3O3
Molecular Weight503.60 g/mol
Exact Mass503.22
IUPAC Name(3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(2-phenylethyl)propanamide
SMILESO=C(C[C@H](c1ccccc1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)NCCc1ccccc1
InChIInChI=1S/C32H29N3O3/c36-32(33-19-18-24-10-4-1-5-11-24)21-28(26-14-8-3-9-15-26)30-23-34(22-25-12-6-2-7-13-25)31-17-16-27(35(37)38)20-29(30)31/h1-17,20,23,28H,18-19,21-22H2,(H,33,36)/t28-/m1/s1
InChIKeyDGZYEMGJDQDCDF-MUUNZHRXSA-N
XLogP6.48
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-phenylethyl)propanamide
CID 93120202
(3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 93120158
(3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-propylpropanamide
CID 93120205
(3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-[(2R)-3-methylbutan-2-yl]-3-phenylpropanamide
CID 93120172
(3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 93120163
(3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide
CID 93120180
3-(1-benzyl-5-nitroindol-3-yl)-3-(3-fluorophenyl)-N-(3-methylbutyl)propanamide
CID 42801425
(3S)-N-benzyl-3-(1-benzyl-5-nitroindol-3-yl)-3-(3-fluorophenyl)propanamide
CID 93120246
(3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 93120210
(3R)-3-(1-benzyl-5-nitroindol-3-yl)-N-cyclohexyl-3-phenylpropanamide
CID 93120122
(3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)propanamide
CID 93120215
3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)propanamide
CID 42801417

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(2-phenylethyl)propanamide?
The IUPAC name of (3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(2-phenylethyl)propanamide (CID 93120140) is (3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(2-phenylethyl)propanamide.
What is the SMILES notation for (3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(2-phenylethyl)propanamide?
The canonical SMILES for (3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(2-phenylethyl)propanamide is O=C(C[C@H](c1ccccc1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)NCCc1ccccc1.
What is the InChIKey of (3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(2-phenylethyl)propanamide?
The InChIKey is DGZYEMGJDQDCDF-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H29N3O3/c36-32(33-19-18-24-10-4-1-5-11-24)21-28(26-14-8-3-9-15-26)30-23-34(22-25-12-6-2-7-13-25)31-17-16-27(35(37)38)20-29(30)31/h1-17,20,23,28H,18-19,21-22H2,(H,33,36)/t28-/m1/s1.
What are the key properties of (3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(2-phenylethyl)propanamide?
(3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(2-phenylethyl)propanamide has a molecular weight of 503.60 g/mol, XLogP of 6.48, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 93120140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).