(3S)-N-(3,3-diphenylpropyl)-3-(1H-indol-3-yl)-3-(3-nitrophenyl)propanamide

C32H29N3O3 — CID 93122634

IUPAC(3S)-N-(3,3-diphenylpropyl)-3-(1H-indol-3-yl)-3-(3-nitrophenyl)propanamide
SMILESO=C(C[C@@H](c1cccc([N+](=O)[O-])c1)c1c[nH]c2ccccc12)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H29N3O3/c36-32(33-19-18-27(23-10-3-1-4-11-23)24-12-5-2-6-13-24)21-29(25-14-9-15-26(20-25)35(37)38)30-22-34-31-17-8-7-16-28(30)31/h1-17,20,22,27,29,34H,18-19,21H2,(H,33,36)/t29-/m0/s1
InChIKeyXJVCSMDEXUHURI-LJAQVGFWSA-N
MW503.60 g/mol
LogP6.94
Rot. Bonds10

About (3S)-N-(3,3-diphenylpropyl)-3-(1H-indol-3-yl)-3-(3-nitrophenyl)propanamide

(3S)-N-(3,3-diphenylpropyl)-3-(1H-indol-3-yl)-3-(3-nitrophenyl)propanamide (PubChem CID 93122634) has the molecular formula C32H29N3O3 and a molecular weight of 503.60 g/mol. Its IUPAC name is (3S)-N-(3,3-diphenylpropyl)-3-(1H-indol-3-yl)-3-(3-nitrophenyl)propanamide.

Molecular Properties

Compound Name(3S)-N-(3,3-diphenylpropyl)-3-(1H-indol-3-yl)-3-(3-nitrophenyl)propanamide
PubChem CID93122634
Molecular FormulaC32H29N3O3
Molecular Weight503.60 g/mol
Exact Mass503.22
IUPAC Name(3S)-N-(3,3-diphenylpropyl)-3-(1H-indol-3-yl)-3-(3-nitrophenyl)propanamide
SMILESO=C(C[C@@H](c1cccc([N+](=O)[O-])c1)c1c[nH]c2ccccc12)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H29N3O3/c36-32(33-19-18-27(23-10-3-1-4-11-23)24-12-5-2-6-13-24)21-29(25-14-9-15-26(20-25)35(37)38)30-22-34-31-17-8-7-16-28(30)31/h1-17,20,22,27,29,34H,18-19,21H2,(H,33,36)/t29-/m0/s1
InChIKeyXJVCSMDEXUHURI-LJAQVGFWSA-N
XLogP6.94
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-(1H-indol-3-yl)-3-phenyl-N-propylpropanamide
CID 3394392
3-(1H-indol-3-yl)-3-(4-nitrophenyl)-N-(2-pyridin-2-ylethyl)propanamide
CID 83290129
(3S)-N-butyl-3-(7-ethyl-1H-indol-3-yl)-3-(3-nitrophenyl)propanamide
CID 93123729
3-(5-chloro-1H-indol-3-yl)-3-(3-nitrophenyl)-N-phenylpropanamide
CID 42808765
3-(7-ethyl-1H-indol-3-yl)-N-(3-methoxypropyl)-3-(3-nitrophenyl)propanamide
CID 42803805
3-(3-chlorophenyl)-3-(1H-indol-3-yl)-N-(2-piperidin-1-ylethyl)propanamide
CID 42778001
3-(4-fluorophenyl)-3-(5-nitro-1H-indol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 91635094
3-(1H-indol-3-yl)-3-(3-methoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 42802261
(3S)-3-(1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)-3-(3-phenoxyphenyl)propanamide
CID 93064292
(3S)-N-benzyl-3-(1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propanamide
CID 93299390
(3S)-3-[3-(4-chlorophenoxy)phenyl]-N-(2-morpholin-4-ylethyl)-3-(5-nitro-1H-indol-3-yl)propanamide
CID 98444535
3-(4-chlorophenyl)-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide
CID 42802173

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3,3-diphenylpropyl)-3-(1H-indol-3-yl)-3-(3-nitrophenyl)propanamide?
The IUPAC name of (3S)-N-(3,3-diphenylpropyl)-3-(1H-indol-3-yl)-3-(3-nitrophenyl)propanamide (CID 93122634) is (3S)-N-(3,3-diphenylpropyl)-3-(1H-indol-3-yl)-3-(3-nitrophenyl)propanamide.
What is the SMILES notation for (3S)-N-(3,3-diphenylpropyl)-3-(1H-indol-3-yl)-3-(3-nitrophenyl)propanamide?
The canonical SMILES for (3S)-N-(3,3-diphenylpropyl)-3-(1H-indol-3-yl)-3-(3-nitrophenyl)propanamide is O=C(C[C@@H](c1cccc([N+](=O)[O-])c1)c1c[nH]c2ccccc12)NCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S)-N-(3,3-diphenylpropyl)-3-(1H-indol-3-yl)-3-(3-nitrophenyl)propanamide?
The InChIKey is XJVCSMDEXUHURI-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H29N3O3/c36-32(33-19-18-27(23-10-3-1-4-11-23)24-12-5-2-6-13-24)21-29(25-14-9-15-26(20-25)35(37)38)30-22-34-31-17-8-7-16-28(30)31/h1-17,20,22,27,29,34H,18-19,21H2,(H,33,36)/t29-/m0/s1.
What are the key properties of (3S)-N-(3,3-diphenylpropyl)-3-(1H-indol-3-yl)-3-(3-nitrophenyl)propanamide?
(3S)-N-(3,3-diphenylpropyl)-3-(1H-indol-3-yl)-3-(3-nitrophenyl)propanamide has a molecular weight of 503.60 g/mol, XLogP of 6.94, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3,3-diphenylpropyl)-3-(1H-indol-3-yl)-3-(3-nitrophenyl)propanamide is sourced from PubChem (CID 93122634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).