6-nitro-N-(3-phenylprop-2-ynyl)-1H-indole-3-carboxamide

C18H13N3O3 — CID 75413903

IUPAC6-nitro-N-(3-phenylprop-2-ynyl)-1H-indole-3-carboxamide
SMILESO=C(NCC#Cc1ccccc1)c1c[nH]c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C18H13N3O3/c22-18(19-10-4-7-13-5-2-1-3-6-13)16-12-20-17-11-14(21(23)24)8-9-15(16)17/h1-3,5-6,8-9,11-12,20H,10H2,(H,19,22)
InChIKeyJICMKGWUHWRNNT-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.86
Rot. Bonds3

About 6-nitro-N-(3-phenylprop-2-ynyl)-1H-indole-3-carboxamide

6-nitro-N-(3-phenylprop-2-ynyl)-1H-indole-3-carboxamide (PubChem CID 75413903) has the molecular formula C18H13N3O3 and a molecular weight of 319.32 g/mol. Its IUPAC name is 6-nitro-N-(3-phenylprop-2-ynyl)-1H-indole-3-carboxamide.

Molecular Properties

Compound Name6-nitro-N-(3-phenylprop-2-ynyl)-1H-indole-3-carboxamide
PubChem CID75413903
Molecular FormulaC18H13N3O3
Molecular Weight319.32 g/mol
Exact Mass319.10
IUPAC Name6-nitro-N-(3-phenylprop-2-ynyl)-1H-indole-3-carboxamide
SMILESO=C(NCC#Cc1ccccc1)c1c[nH]c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C18H13N3O3/c22-18(19-10-4-7-13-5-2-1-3-6-13)16-12-20-17-11-14(21(23)24)8-9-15(16)17/h1-3,5-6,8-9,11-12,20H,10H2,(H,19,22)
InChIKeyJICMKGWUHWRNNT-UHFFFAOYSA-N
XLogP2.86
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.86
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-nitro-N-(3-phenylprop-2-ynyl)-1H-indole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-nitro-N-(3-phenylprop-2-ynyl)benzamide
CID 51325780
2-chloro-4-nitro-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]benzamide
CID 24675881
methyl 2-(6-nitro-1H-indol-3-yl)-2-oxoacetate
CID 75412293
2-bromo-1-(6-nitro-1H-indol-3-yl)ethanone
CID 43308931
(2-methylcyclopropyl)-(6-nitro-1H-indol-3-yl)methanone
CID 43308958
2-methyl-1-(6-nitro-1H-indol-3-yl)butan-1-one
CID 43308954
N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1H-indole-3-carboxamide
CID 90550420
N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-chloro-5-nitrobenzamide
CID 90551591
2-chloro-N-[3-(4-methoxyphenyl)prop-2-ynyl]-5-nitrobenzamide
CID 90548962
5-nitro-2-(2-phenylethynylsulfanyl)-N-prop-2-enylbenzamide
CID 102051451
6-[(5-nitro-1H-indole-3-carbonyl)amino]hexanoic acid
CID 119220047
cyclopropyl-(6-nitro-1H-indol-3-yl)methanone
CID 43308968

Frequently Asked Questions

What is the IUPAC name of 6-nitro-N-(3-phenylprop-2-ynyl)-1H-indole-3-carboxamide?
The IUPAC name of 6-nitro-N-(3-phenylprop-2-ynyl)-1H-indole-3-carboxamide (CID 75413903) is 6-nitro-N-(3-phenylprop-2-ynyl)-1H-indole-3-carboxamide.
What is the SMILES notation for 6-nitro-N-(3-phenylprop-2-ynyl)-1H-indole-3-carboxamide?
The canonical SMILES for 6-nitro-N-(3-phenylprop-2-ynyl)-1H-indole-3-carboxamide is O=C(NCC#Cc1ccccc1)c1c[nH]c2cc([N+](=O)[O-])ccc12.
What is the InChIKey of 6-nitro-N-(3-phenylprop-2-ynyl)-1H-indole-3-carboxamide?
The InChIKey is JICMKGWUHWRNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3/c22-18(19-10-4-7-13-5-2-1-3-6-13)16-12-20-17-11-14(21(23)24)8-9-15(16)17/h1-3,5-6,8-9,11-12,20H,10H2,(H,19,22).
What are the key properties of 6-nitro-N-(3-phenylprop-2-ynyl)-1H-indole-3-carboxamide?
6-nitro-N-(3-phenylprop-2-ynyl)-1H-indole-3-carboxamide has a molecular weight of 319.32 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-N-(3-phenylprop-2-ynyl)-1H-indole-3-carboxamide is sourced from PubChem (CID 75413903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).