3-(5-chloro-1H-indol-3-yl)-3-(3-nitrophenyl)-N-phenylpropanamide

C23H18ClN3O3 — CID 42808765

IUPAC3-(5-chloro-1H-indol-3-yl)-3-(3-nitrophenyl)-N-phenylpropanamide
SMILESO=C(CC(c1cccc([N+](=O)[O-])c1)c1c[nH]c2ccc(Cl)cc12)Nc1ccccc1
InChIInChI=1S/C23H18ClN3O3/c24-16-9-10-22-20(12-16)21(14-25-22)19(15-5-4-8-18(11-15)27(29)30)13-23(28)26-17-6-2-1-3-7-17/h1-12,14,19,25H,13H2,(H,26,28)
InChIKeyDYYLWTYBLYYGAN-UHFFFAOYSA-N
MW419.87 g/mol
LogP5.89
Rot. Bonds6

About 3-(5-chloro-1H-indol-3-yl)-3-(3-nitrophenyl)-N-phenylpropanamide

3-(5-chloro-1H-indol-3-yl)-3-(3-nitrophenyl)-N-phenylpropanamide (PubChem CID 42808765) has the molecular formula C23H18ClN3O3 and a molecular weight of 419.87 g/mol. Its IUPAC name is 3-(5-chloro-1H-indol-3-yl)-3-(3-nitrophenyl)-N-phenylpropanamide.

Molecular Properties

Compound Name3-(5-chloro-1H-indol-3-yl)-3-(3-nitrophenyl)-N-phenylpropanamide
PubChem CID42808765
Molecular FormulaC23H18ClN3O3
Molecular Weight419.87 g/mol
Exact Mass419.10
IUPAC Name3-(5-chloro-1H-indol-3-yl)-3-(3-nitrophenyl)-N-phenylpropanamide
SMILESO=C(CC(c1cccc([N+](=O)[O-])c1)c1c[nH]c2ccc(Cl)cc12)Nc1ccccc1
InChIInChI=1S/C23H18ClN3O3/c24-16-9-10-22-20(12-16)21(14-25-22)19(15-5-4-8-18(11-15)27(29)30)13-23(28)26-17-6-2-1-3-7-17/h1-12,14,19,25H,13H2,(H,26,28)
InChIKeyDYYLWTYBLYYGAN-UHFFFAOYSA-N
XLogP5.89
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.87
LogP ≤ 55.89
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

(3S)-N-(3,3-diphenylpropyl)-3-(1H-indol-3-yl)-3-(3-nitrophenyl)propanamide
CID 93122634
3-[3-(4-chlorophenoxy)phenyl]-3-(5-nitro-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)propanamide
CID 83290070
(3S)-3-[3-(4-chlorophenoxy)phenyl]-N-(2-morpholin-4-ylethyl)-3-(5-nitro-1H-indol-3-yl)propanamide
CID 98444535
3-(1H-indol-3-yl)-3-(3-methylphenyl)-N-(4-methylphenyl)propanamide
CID 3422452
3-(5-chloro-1H-indol-3-yl)-N-(furan-2-ylmethyl)-3-(3-phenoxyphenyl)propanamide
CID 83278638
(3R)-3-(3-chlorophenyl)-3-(1H-indol-3-yl)-1-phenylpropan-1-one
CID 50901337
N-hydroxy-7,7-bis(5-nitro-1H-indol-3-yl)heptanamide
CID 45269423
3-(5-chloro-1H-indol-3-yl)-3-(3,4-dichlorophenyl)-N-(2-pyridin-2-ylethyl)propanamide
CID 83289144
(3S)-3-(3-nitrophenyl)-3-(phenylcarbamoylamino)propanoic acid
CID 946506
3-(4-fluorophenyl)-3-(5-nitro-1H-indol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 91635094
3-(3-chlorophenyl)-3-(1H-indol-3-yl)-N-(2-piperidin-1-ylethyl)propanamide
CID 42778001
5-[2-(5-chloro-1H-indol-3-yl)-2-phenylethyl]-3-methyl-4-nitro-1,2-oxazole
CID 86257390

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1H-indol-3-yl)-3-(3-nitrophenyl)-N-phenylpropanamide?
The IUPAC name of 3-(5-chloro-1H-indol-3-yl)-3-(3-nitrophenyl)-N-phenylpropanamide (CID 42808765) is 3-(5-chloro-1H-indol-3-yl)-3-(3-nitrophenyl)-N-phenylpropanamide.
What is the SMILES notation for 3-(5-chloro-1H-indol-3-yl)-3-(3-nitrophenyl)-N-phenylpropanamide?
The canonical SMILES for 3-(5-chloro-1H-indol-3-yl)-3-(3-nitrophenyl)-N-phenylpropanamide is O=C(CC(c1cccc([N+](=O)[O-])c1)c1c[nH]c2ccc(Cl)cc12)Nc1ccccc1.
What is the InChIKey of 3-(5-chloro-1H-indol-3-yl)-3-(3-nitrophenyl)-N-phenylpropanamide?
The InChIKey is DYYLWTYBLYYGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O3/c24-16-9-10-22-20(12-16)21(14-25-22)19(15-5-4-8-18(11-15)27(29)30)13-23(28)26-17-6-2-1-3-7-17/h1-12,14,19,25H,13H2,(H,26,28).
What are the key properties of 3-(5-chloro-1H-indol-3-yl)-3-(3-nitrophenyl)-N-phenylpropanamide?
3-(5-chloro-1H-indol-3-yl)-3-(3-nitrophenyl)-N-phenylpropanamide has a molecular weight of 419.87 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1H-indol-3-yl)-3-(3-nitrophenyl)-N-phenylpropanamide is sourced from PubChem (CID 42808765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).