1-(4-bromo-3-nitrobenzoyl)indole-3-carboxamide

C16H10BrN3O4 — CID 91690797

IUPAC1-(4-bromo-3-nitrobenzoyl)indole-3-carboxamide
SMILESNC(=O)c1cn(C(=O)c2ccc(Br)c([N+](=O)[O-])c2)c2ccccc12
InChIInChI=1S/C16H10BrN3O4/c17-12-6-5-9(7-14(12)20(23)24)16(22)19-8-11(15(18)21)10-3-1-2-4-13(10)19/h1-8H,(H2,18,21)
InChIKeyLNOHKHBKNWLNDP-UHFFFAOYSA-N
MW388.18 g/mol
LogP3.10
Rot. Bonds3

About 1-(4-bromo-3-nitrobenzoyl)indole-3-carboxamide

1-(4-bromo-3-nitrobenzoyl)indole-3-carboxamide (PubChem CID 91690797) has the molecular formula C16H10BrN3O4 and a molecular weight of 388.18 g/mol. Its IUPAC name is 1-(4-bromo-3-nitrobenzoyl)indole-3-carboxamide.

Molecular Properties

Compound Name1-(4-bromo-3-nitrobenzoyl)indole-3-carboxamide
PubChem CID91690797
Molecular FormulaC16H10BrN3O4
Molecular Weight388.18 g/mol
Exact Mass386.99
IUPAC Name1-(4-bromo-3-nitrobenzoyl)indole-3-carboxamide
SMILESNC(=O)c1cn(C(=O)c2ccc(Br)c([N+](=O)[O-])c2)c2ccccc12
InChIInChI=1S/C16H10BrN3O4/c17-12-6-5-9(7-14(12)20(23)24)16(22)19-8-11(15(18)21)10-3-1-2-4-13(10)19/h1-8H,(H2,18,21)
InChIKeyLNOHKHBKNWLNDP-UHFFFAOYSA-N
XLogP3.10
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.18
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(2-bromobenzoyl)indole-3-carboxamide
CID 91690367
1-(4-methoxy-3-nitrobenzoyl)indole-3-carbohydrazide
CID 91690734
1-(5-bromonaphthalene-1-carbonyl)indole-3-carboxamide
CID 91690268
1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylic acid
CID 91690799
methyl 1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylate
CID 91690800
[3-(hydroxymethyl)indol-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 91690830
4-bromo-N-(4-carbamoylphenyl)-3-nitrobenzamide
CID 26636179
1-(2-methoxybenzoyl)indole-3-carboxamide
CID 91690536
methyl 1-(3,4-dimethoxybenzoyl)indole-3-carboxylate
CID 703705
phenacyl 4-bromo-3-nitrobenzoate
CID 1422605
1-(4-bromo-3-nitrophenyl)propan-1-one
CID 3362692
4-bromo-3-nitro-N,N-dipyridin-2-ylbenzamide
CID 4590979

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-nitrobenzoyl)indole-3-carboxamide?
The IUPAC name of 1-(4-bromo-3-nitrobenzoyl)indole-3-carboxamide (CID 91690797) is 1-(4-bromo-3-nitrobenzoyl)indole-3-carboxamide.
What is the SMILES notation for 1-(4-bromo-3-nitrobenzoyl)indole-3-carboxamide?
The canonical SMILES for 1-(4-bromo-3-nitrobenzoyl)indole-3-carboxamide is NC(=O)c1cn(C(=O)c2ccc(Br)c([N+](=O)[O-])c2)c2ccccc12.
What is the InChIKey of 1-(4-bromo-3-nitrobenzoyl)indole-3-carboxamide?
The InChIKey is LNOHKHBKNWLNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrN3O4/c17-12-6-5-9(7-14(12)20(23)24)16(22)19-8-11(15(18)21)10-3-1-2-4-13(10)19/h1-8H,(H2,18,21).
What are the key properties of 1-(4-bromo-3-nitrobenzoyl)indole-3-carboxamide?
1-(4-bromo-3-nitrobenzoyl)indole-3-carboxamide has a molecular weight of 388.18 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-nitrobenzoyl)indole-3-carboxamide is sourced from PubChem (CID 91690797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).