(3R)-3-(1-benzyl-5-nitroindol-3-yl)-N-cyclohexyl-3-phenylpropanamide

C30H31N3O3 — CID 93120122

IUPAC(3R)-3-(1-benzyl-5-nitroindol-3-yl)-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(C[C@H](c1ccccc1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)NC1CCCCC1
InChIInChI=1S/C30H31N3O3/c34-30(31-24-14-8-3-9-15-24)19-26(23-12-6-2-7-13-23)28-21-32(20-22-10-4-1-5-11-22)29-17-16-25(33(35)36)18-27(28)29/h1-2,4-7,10-13,16-18,21,24,26H,3,8-9,14-15,19-20H2,(H,31,34)/t26-/m1/s1
InChIKeyKLQRIFXBYQNDHA-AREMUKBSSA-N
MW481.60 g/mol
LogP6.57
Rot. Bonds8

About (3R)-3-(1-benzyl-5-nitroindol-3-yl)-N-cyclohexyl-3-phenylpropanamide

(3R)-3-(1-benzyl-5-nitroindol-3-yl)-N-cyclohexyl-3-phenylpropanamide (PubChem CID 93120122) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is (3R)-3-(1-benzyl-5-nitroindol-3-yl)-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(3R)-3-(1-benzyl-5-nitroindol-3-yl)-N-cyclohexyl-3-phenylpropanamide
PubChem CID93120122
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Name(3R)-3-(1-benzyl-5-nitroindol-3-yl)-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(C[C@H](c1ccccc1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)NC1CCCCC1
InChIInChI=1S/C30H31N3O3/c34-30(31-24-14-8-3-9-15-24)19-26(23-12-6-2-7-13-23)28-21-32(20-22-10-4-1-5-11-22)29-17-16-25(33(35)36)18-27(28)29/h1-2,4-7,10-13,16-18,21,24,26H,3,8-9,14-15,19-20H2,(H,31,34)/t26-/m1/s1
InChIKeyKLQRIFXBYQNDHA-AREMUKBSSA-N
XLogP6.57
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 56.57
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)-N-[(2R)-3-methylbutan-2-yl]-3-phenylpropanamide
CID 93120172
(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-phenyl-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 93120158
(3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 93120163
(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)-3-(4-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 93120210
(3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide
CID 93120180
(3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-propylpropanamide
CID 93120205
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
(3R)-3-(1-benzyl-5-nitroindol-3-yl)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 98425724

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1-benzyl-5-nitroindol-3-yl)-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (3R)-3-(1-benzyl-5-nitroindol-3-yl)-N-cyclohexyl-3-phenylpropanamide (CID 93120122) is (3R)-3-(1-benzyl-5-nitroindol-3-yl)-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (3R)-3-(1-benzyl-5-nitroindol-3-yl)-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (3R)-3-(1-benzyl-5-nitroindol-3-yl)-N-cyclohexyl-3-phenylpropanamide is O=C(C[C@H](c1ccccc1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)NC1CCCCC1.
What is the InChIKey of (3R)-3-(1-benzyl-5-nitroindol-3-yl)-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is KLQRIFXBYQNDHA-AREMUKBSSA-N. The full InChI is InChI=1S/C30H31N3O3/c34-30(31-24-14-8-3-9-15-24)19-26(23-12-6-2-7-13-23)28-21-32(20-22-10-4-1-5-11-22)29-17-16-25(33(35)36)18-27(28)29/h1-2,4-7,10-13,16-18,21,24,26H,3,8-9,14-15,19-20H2,(H,31,34)/t26-/m1/s1.
What are the key properties of (3R)-3-(1-benzyl-5-nitroindol-3-yl)-N-cyclohexyl-3-phenylpropanamide?
(3R)-3-(1-benzyl-5-nitroindol-3-yl)-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 481.60 g/mol, XLogP of 6.57, 8 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)-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 93120122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).