[1-(4-nitroanilino)-1-oxopropan-2-yl] 6-methoxy-1H-indole-2-carboxylate

C19H17N3O6 — CID 55547042

IUPAC[1-(4-nitroanilino)-1-oxopropan-2-yl] 6-methoxy-1H-indole-2-carboxylate
SMILESCOc1ccc2cc(C(=O)OC(C)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c2c1
InChIInChI=1S/C19H17N3O6/c1-11(18(23)20-13-4-6-14(7-5-13)22(25)26)28-19(24)17-9-12-3-8-15(27-2)10-16(12)21-17/h3-11,21H,1-2H3,(H,20,23)
InChIKeyDBWFJHRRSYQNBO-UHFFFAOYSA-N
MW383.36 g/mol
LogP3.27
Rot. Bonds6

About [1-(4-nitroanilino)-1-oxopropan-2-yl] 6-methoxy-1H-indole-2-carboxylate

[1-(4-nitroanilino)-1-oxopropan-2-yl] 6-methoxy-1H-indole-2-carboxylate (PubChem CID 55547042) has the molecular formula C19H17N3O6 and a molecular weight of 383.36 g/mol. Its IUPAC name is [1-(4-nitroanilino)-1-oxopropan-2-yl] 6-methoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Name[1-(4-nitroanilino)-1-oxopropan-2-yl] 6-methoxy-1H-indole-2-carboxylate
PubChem CID55547042
Molecular FormulaC19H17N3O6
Molecular Weight383.36 g/mol
Exact Mass383.11
IUPAC Name[1-(4-nitroanilino)-1-oxopropan-2-yl] 6-methoxy-1H-indole-2-carboxylate
SMILESCOc1ccc2cc(C(=O)OC(C)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c2c1
InChIInChI=1S/C19H17N3O6/c1-11(18(23)20-13-4-6-14(7-5-13)22(25)26)28-19(24)17-9-12-3-8-15(27-2)10-16(12)21-17/h3-11,21H,1-2H3,(H,20,23)
InChIKeyDBWFJHRRSYQNBO-UHFFFAOYSA-N
XLogP3.27
TPSA123.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-(4-nitroanilino)-1-oxopropan-2-yl] 6-methoxy-1H-indole-2-carboxylate 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

[1-(4-nitroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 46795157
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
CID 55420626
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 6-methoxy-1H-indole-2-carboxylate
CID 55546376
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1H-indole-2-carboxylate
CID 43015219
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate
CID 4570787
(2S)-N-(4-methoxyphenyl)-2-(4-nitrophenyl)propanamide
CID 2111458
(2R)-N-(4-methoxyphenyl)-2-(4-nitrophenyl)propanamide
CID 2111459
2-(4-nitrophenoxy)-N-(4-nitrophenyl)propanamide
CID 4951253
[(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 1H-indole-2-carboxylate
CID 9110410
(2S)-2-(2-methoxy-5-nitrophenoxy)-N-(4-methoxyphenyl)propanamide
CID 8947121
[2-(4-acetamidophenyl)-2-oxoethyl] 6-methoxy-1H-indole-2-carboxylate
CID 34506353
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 3282059

Frequently Asked Questions

What is the IUPAC name of [1-(4-nitroanilino)-1-oxopropan-2-yl] 6-methoxy-1H-indole-2-carboxylate?
The IUPAC name of [1-(4-nitroanilino)-1-oxopropan-2-yl] 6-methoxy-1H-indole-2-carboxylate (CID 55547042) is [1-(4-nitroanilino)-1-oxopropan-2-yl] 6-methoxy-1H-indole-2-carboxylate.
What is the SMILES notation for [1-(4-nitroanilino)-1-oxopropan-2-yl] 6-methoxy-1H-indole-2-carboxylate?
The canonical SMILES for [1-(4-nitroanilino)-1-oxopropan-2-yl] 6-methoxy-1H-indole-2-carboxylate is COc1ccc2cc(C(=O)OC(C)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c2c1.
What is the InChIKey of [1-(4-nitroanilino)-1-oxopropan-2-yl] 6-methoxy-1H-indole-2-carboxylate?
The InChIKey is DBWFJHRRSYQNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6/c1-11(18(23)20-13-4-6-14(7-5-13)22(25)26)28-19(24)17-9-12-3-8-15(27-2)10-16(12)21-17/h3-11,21H,1-2H3,(H,20,23).
What are the key properties of [1-(4-nitroanilino)-1-oxopropan-2-yl] 6-methoxy-1H-indole-2-carboxylate?
[1-(4-nitroanilino)-1-oxopropan-2-yl] 6-methoxy-1H-indole-2-carboxylate has a molecular weight of 383.36 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-nitroanilino)-1-oxopropan-2-yl] 6-methoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 55547042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).