(3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-[(2R)-3-methylbutan-2-yl]-3-phenylpropanamide

C29H31N3O3 — CID 93120172

IUPAC(3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-[(2R)-3-methylbutan-2-yl]-3-phenylpropanamide
SMILESCC(C)[C@@H](C)NC(=O)C[C@@H](c1ccccc1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C29H31N3O3/c1-20(2)21(3)30-29(33)17-25(23-12-8-5-9-13-23)27-19-31(18-22-10-6-4-7-11-22)28-15-14-24(32(34)35)16-26(27)28/h4-16,19-21,25H,17-18H2,1-3H3,(H,30,33)/t21-,25+/m1/s1
InChIKeyOJQLQHOWMVOECV-BWKNWUBXSA-N
MW469.59 g/mol
LogP6.28
Rot. Bonds9

About (3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-[(2R)-3-methylbutan-2-yl]-3-phenylpropanamide

(3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-[(2R)-3-methylbutan-2-yl]-3-phenylpropanamide (PubChem CID 93120172) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is (3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-[(2R)-3-methylbutan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-[(2R)-3-methylbutan-2-yl]-3-phenylpropanamide
PubChem CID93120172
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name(3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-[(2R)-3-methylbutan-2-yl]-3-phenylpropanamide
SMILESCC(C)[C@@H](C)NC(=O)C[C@@H](c1ccccc1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C29H31N3O3/c1-20(2)21(3)30-29(33)17-25(23-12-8-5-9-13-23)27-19-31(18-22-10-6-4-7-11-22)28-15-14-24(32(34)35)16-26(27)28/h4-16,19-21,25H,17-18H2,1-3H3,(H,30,33)/t21-,25+/m1/s1
InChIKeyOJQLQHOWMVOECV-BWKNWUBXSA-N
XLogP6.28
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 56.28
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-phenyl-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 93120158
(3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(2-phenylethyl)propanamide
CID 93120140
(3R)-3-(1-benzyl-5-nitroindol-3-yl)-N-cyclohexyl-3-phenylpropanamide
CID 93120122
(3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 93120163
(3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-propylpropanamide
CID 93120205
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-phenylethyl)propanamide
CID 93120202
(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-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)propanamide
CID 42801417
3-(1-benzyl-5-nitroindol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 42801412
3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 42801418

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-[(2R)-3-methylbutan-2-yl]-3-phenylpropanamide?
The IUPAC name of (3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-[(2R)-3-methylbutan-2-yl]-3-phenylpropanamide (CID 93120172) is (3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-[(2R)-3-methylbutan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-[(2R)-3-methylbutan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-[(2R)-3-methylbutan-2-yl]-3-phenylpropanamide is CC(C)[C@@H](C)NC(=O)C[C@@H](c1ccccc1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of (3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-[(2R)-3-methylbutan-2-yl]-3-phenylpropanamide?
The InChIKey is OJQLQHOWMVOECV-BWKNWUBXSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-20(2)21(3)30-29(33)17-25(23-12-8-5-9-13-23)27-19-31(18-22-10-6-4-7-11-22)28-15-14-24(32(34)35)16-26(27)28/h4-16,19-21,25H,17-18H2,1-3H3,(H,30,33)/t21-,25+/m1/s1.
What are the key properties of (3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-[(2R)-3-methylbutan-2-yl]-3-phenylpropanamide?
(3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-[(2R)-3-methylbutan-2-yl]-3-phenylpropanamide has a molecular weight of 469.59 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-[(2R)-3-methylbutan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 93120172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).