6-bromo-N-(4,5-dimethyl-2-nitrophenyl)-1H-indole-2-carboxamide

C17H14BrN3O3 — CID 157439113

IUPAC6-bromo-N-(4,5-dimethyl-2-nitrophenyl)-1H-indole-2-carboxamide
SMILESCc1cc(NC(=O)c2cc3ccc(Br)cc3[nH]2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C17H14BrN3O3/c1-9-5-14(16(21(23)24)6-10(9)2)20-17(22)15-7-11-3-4-12(18)8-13(11)19-15/h3-8,19H,1-2H3,(H,20,22)
InChIKeyBRLNFAJJCDPCRP-UHFFFAOYSA-N
MW388.22 g/mol
LogP4.71
Rot. Bonds3

About 6-bromo-N-(4,5-dimethyl-2-nitrophenyl)-1H-indole-2-carboxamide

6-bromo-N-(4,5-dimethyl-2-nitrophenyl)-1H-indole-2-carboxamide (PubChem CID 157439113) has the molecular formula C17H14BrN3O3 and a molecular weight of 388.22 g/mol. Its IUPAC name is 6-bromo-N-(4,5-dimethyl-2-nitrophenyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(4,5-dimethyl-2-nitrophenyl)-1H-indole-2-carboxamide
PubChem CID157439113
Molecular FormulaC17H14BrN3O3
Molecular Weight388.22 g/mol
Exact Mass387.02
IUPAC Name6-bromo-N-(4,5-dimethyl-2-nitrophenyl)-1H-indole-2-carboxamide
SMILESCc1cc(NC(=O)c2cc3ccc(Br)cc3[nH]2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C17H14BrN3O3/c1-9-5-14(16(21(23)24)6-10(9)2)20-17(22)15-7-11-3-4-12(18)8-13(11)19-15/h3-8,19H,1-2H3,(H,20,22)
InChIKeyBRLNFAJJCDPCRP-UHFFFAOYSA-N
XLogP4.71
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 54.71
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

6-bromo-N-(2-hydroxy-3-methylphenyl)-1H-indole-2-carboxamide
CID 159678407
6-bromo-N-(2-fluorophenyl)-1H-indole-2-carboxamide
CID 47155114
6-bromo-N-(5-carbamoyl-3-fluoro-2-methylphenyl)-1H-indole-2-carboxamide
CID 87045715
6-bromo-N-[2-(propan-2-ylcarbamoylamino)phenyl]-1H-indole-2-carboxamide
CID 60555509
6-bromo-N-(3-bromophenyl)-1H-indole-2-carboxamide
CID 175535404
5-bromo-N-(4,5-dimethyl-2-nitrophenyl)-4-methylthiophene-2-carboxamide
CID 79987721
6-bromo-N-(4,5-dimethyl-2-nitrophenyl)pyridine-3-carboxamide
CID 66465119
N-(4-bromo-2-methylphenyl)-5-fluoro-1H-indole-2-carboxamide
CID 113207179
2-(3-bromoanilino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 9080395
1-(4,5-dimethyl-2-nitrophenyl)-3-methylurea
CID 115579896
5-bromo-N-(4-bromo-2-nitrophenyl)-4-methylthiophene-2-carboxamide
CID 79986830
6-bromo-N-pyrazin-2-yl-1H-indole-2-carboxamide
CID 137381836

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(4,5-dimethyl-2-nitrophenyl)-1H-indole-2-carboxamide?
The IUPAC name of 6-bromo-N-(4,5-dimethyl-2-nitrophenyl)-1H-indole-2-carboxamide (CID 157439113) is 6-bromo-N-(4,5-dimethyl-2-nitrophenyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 6-bromo-N-(4,5-dimethyl-2-nitrophenyl)-1H-indole-2-carboxamide?
The canonical SMILES for 6-bromo-N-(4,5-dimethyl-2-nitrophenyl)-1H-indole-2-carboxamide is Cc1cc(NC(=O)c2cc3ccc(Br)cc3[nH]2)c([N+](=O)[O-])cc1C.
What is the InChIKey of 6-bromo-N-(4,5-dimethyl-2-nitrophenyl)-1H-indole-2-carboxamide?
The InChIKey is BRLNFAJJCDPCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O3/c1-9-5-14(16(21(23)24)6-10(9)2)20-17(22)15-7-11-3-4-12(18)8-13(11)19-15/h3-8,19H,1-2H3,(H,20,22).
What are the key properties of 6-bromo-N-(4,5-dimethyl-2-nitrophenyl)-1H-indole-2-carboxamide?
6-bromo-N-(4,5-dimethyl-2-nitrophenyl)-1H-indole-2-carboxamide has a molecular weight of 388.22 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(4,5-dimethyl-2-nitrophenyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 157439113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).