N-benzyl-3-nitro-1H-indole-2-carboxamide

C16H13N3O3 — CID 10827690

IUPACN-benzyl-3-nitro-1H-indole-2-carboxamide
SMILESO=C(NCc1ccccc1)c1[nH]c2ccccc2c1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O3/c20-16(17-10-11-6-2-1-3-7-11)14-15(19(21)22)12-8-4-5-9-13(12)18-14/h1-9,18H,10H2,(H,17,20)
InChIKeyAVHKUZWROPCOHB-UHFFFAOYSA-N
MW295.30 g/mol
LogP3.01
Rot. Bonds4

About N-benzyl-3-nitro-1H-indole-2-carboxamide

N-benzyl-3-nitro-1H-indole-2-carboxamide (PubChem CID 10827690) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is N-benzyl-3-nitro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-nitro-1H-indole-2-carboxamide
PubChem CID10827690
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC NameN-benzyl-3-nitro-1H-indole-2-carboxamide
SMILESO=C(NCc1ccccc1)c1[nH]c2ccccc2c1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O3/c20-16(17-10-11-6-2-1-3-7-11)14-15(19(21)22)12-8-4-5-9-13(12)18-14/h1-9,18H,10H2,(H,17,20)
InChIKeyAVHKUZWROPCOHB-UHFFFAOYSA-N
XLogP3.01
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 53.01
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

N-cyclohexyl-3-nitro-1H-indole-2-carboxamide
CID 10541273
N-[2-(benzylamino)-2-oxoethyl]-3-bromo-1H-indole-2-carboxamide
CID 55818483
N-benzyl-5-nitro-1H-imidazole-2-carboxamide
CID 155511655
3-methyl-N-[(3-methylphenyl)methyl]-1H-indole-2-carboxamide
CID 113204204
N-benzyl-3,5-dinitrobenzamide
CID 4296325
N-benzyl-3,5-dinitro(11C)benzamide
CID 71606848
N-benzyl-3-hydrazinyl-2-nitrobenzamide
CID 115549377
N-benzyl-2-nitropyridine-3-carboxamide
CID 19034724
N-benzyl-3-nitro(11C)benzamide
CID 71606846
N-benzyl-6-methyl-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 22513772
[2-(benzylamino)-2-oxoethyl] 2-nitrobenzoate
CID 2619575
N-benzyl-1-methyl-4-nitropyrazole-5-carboxamide
CID 747520

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-nitro-1H-indole-2-carboxamide?
The IUPAC name of N-benzyl-3-nitro-1H-indole-2-carboxamide (CID 10827690) is N-benzyl-3-nitro-1H-indole-2-carboxamide.
What is the SMILES notation for N-benzyl-3-nitro-1H-indole-2-carboxamide?
The canonical SMILES for N-benzyl-3-nitro-1H-indole-2-carboxamide is O=C(NCc1ccccc1)c1[nH]c2ccccc2c1[N+](=O)[O-].
What is the InChIKey of N-benzyl-3-nitro-1H-indole-2-carboxamide?
The InChIKey is AVHKUZWROPCOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c20-16(17-10-11-6-2-1-3-7-11)14-15(19(21)22)12-8-4-5-9-13(12)18-14/h1-9,18H,10H2,(H,17,20).
What are the key properties of N-benzyl-3-nitro-1H-indole-2-carboxamide?
N-benzyl-3-nitro-1H-indole-2-carboxamide has a molecular weight of 295.30 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-nitro-1H-indole-2-carboxamide is sourced from PubChem (CID 10827690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).