(3S)-N-butyl-3-(7-ethyl-1H-indol-3-yl)-3-(3-nitrophenyl)propanamide

C23H27N3O3 — CID 93123729

IUPAC(3S)-N-butyl-3-(7-ethyl-1H-indol-3-yl)-3-(3-nitrophenyl)propanamide
SMILESCCCCNC(=O)C[C@@H](c1cccc([N+](=O)[O-])c1)c1c[nH]c2c(CC)cccc12
InChIInChI=1S/C23H27N3O3/c1-3-5-12-24-22(27)14-20(17-9-6-10-18(13-17)26(28)29)21-15-25-23-16(4-2)8-7-11-19(21)23/h6-11,13,15,20,25H,3-5,12,14H2,1-2H3,(H,24,27)/t20-/m0/s1
InChIKeyYXWFHDVIGOPGLM-FQEVSTJZSA-N
MW393.49 g/mol
LogP5.08
Rot. Bonds9

About (3S)-N-butyl-3-(7-ethyl-1H-indol-3-yl)-3-(3-nitrophenyl)propanamide

(3S)-N-butyl-3-(7-ethyl-1H-indol-3-yl)-3-(3-nitrophenyl)propanamide (PubChem CID 93123729) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is (3S)-N-butyl-3-(7-ethyl-1H-indol-3-yl)-3-(3-nitrophenyl)propanamide.

Molecular Properties

Compound Name(3S)-N-butyl-3-(7-ethyl-1H-indol-3-yl)-3-(3-nitrophenyl)propanamide
PubChem CID93123729
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name(3S)-N-butyl-3-(7-ethyl-1H-indol-3-yl)-3-(3-nitrophenyl)propanamide
SMILESCCCCNC(=O)C[C@@H](c1cccc([N+](=O)[O-])c1)c1c[nH]c2c(CC)cccc12
InChIInChI=1S/C23H27N3O3/c1-3-5-12-24-22(27)14-20(17-9-6-10-18(13-17)26(28)29)21-15-25-23-16(4-2)8-7-11-19(21)23/h6-11,13,15,20,25H,3-5,12,14H2,1-2H3,(H,24,27)/t20-/m0/s1
InChIKeyYXWFHDVIGOPGLM-FQEVSTJZSA-N
XLogP5.08
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(7-ethyl-1H-indol-3-yl)-N-(3-methoxypropyl)-3-(3-nitrophenyl)propanamide
CID 42803805
3-(3-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)-N-propylpropanamide
CID 42774598
3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)-N-hexylpropanamide
CID 42802283
3-(7-ethyl-1H-indol-3-yl)-N-hexyl-3-thiophen-3-ylpropanamide
CID 4150778
(3S)-N-(3,3-diphenylpropyl)-3-(1H-indol-3-yl)-3-(3-nitrophenyl)propanamide
CID 93122634
N-[2-(dimethylamino)ethyl]-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)propanamide
CID 42802349
3-(7-ethyl-1H-indol-3-yl)-N-(2-methylpropyl)-3-phenylpropanamide
CID 4102874
3-(3,4-dichlorophenyl)-3-(7-ethyl-1H-indol-3-yl)-N-(2-phenylethyl)propanamide
CID 24718694
(3R)-3-(2,4-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)-N-hexylpropanamide
CID 93125167
3-(7-ethyl-1H-indol-3-yl)-3-(3-methylphenyl)-N-(2-pyridin-2-ylethyl)propanamide
CID 5059153
3-(3-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)-N-(2-pyridin-2-ylethyl)propanamide
CID 42774604
3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)-N-(2-methoxyethyl)propanamide
CID 42808770

Frequently Asked Questions

What is the IUPAC name of (3S)-N-butyl-3-(7-ethyl-1H-indol-3-yl)-3-(3-nitrophenyl)propanamide?
The IUPAC name of (3S)-N-butyl-3-(7-ethyl-1H-indol-3-yl)-3-(3-nitrophenyl)propanamide (CID 93123729) is (3S)-N-butyl-3-(7-ethyl-1H-indol-3-yl)-3-(3-nitrophenyl)propanamide.
What is the SMILES notation for (3S)-N-butyl-3-(7-ethyl-1H-indol-3-yl)-3-(3-nitrophenyl)propanamide?
The canonical SMILES for (3S)-N-butyl-3-(7-ethyl-1H-indol-3-yl)-3-(3-nitrophenyl)propanamide is CCCCNC(=O)C[C@@H](c1cccc([N+](=O)[O-])c1)c1c[nH]c2c(CC)cccc12.
What is the InChIKey of (3S)-N-butyl-3-(7-ethyl-1H-indol-3-yl)-3-(3-nitrophenyl)propanamide?
The InChIKey is YXWFHDVIGOPGLM-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-3-5-12-24-22(27)14-20(17-9-6-10-18(13-17)26(28)29)21-15-25-23-16(4-2)8-7-11-19(21)23/h6-11,13,15,20,25H,3-5,12,14H2,1-2H3,(H,24,27)/t20-/m0/s1.
What are the key properties of (3S)-N-butyl-3-(7-ethyl-1H-indol-3-yl)-3-(3-nitrophenyl)propanamide?
(3S)-N-butyl-3-(7-ethyl-1H-indol-3-yl)-3-(3-nitrophenyl)propanamide has a molecular weight of 393.49 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-butyl-3-(7-ethyl-1H-indol-3-yl)-3-(3-nitrophenyl)propanamide is sourced from PubChem (CID 93123729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).