N-butyl-7-nitro-1H-indole-2-carboxamide

C13H15N3O3 — CID 2823660

IUPACN-butyl-7-nitro-1H-indole-2-carboxamide
SMILESCCCCNC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C13H15N3O3/c1-2-3-7-14-13(17)10-8-9-5-4-6-11(16(18)19)12(9)15-10/h4-6,8,15H,2-3,7H2,1H3,(H,14,17)
InChIKeyZFZHMJQVRVFPRI-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.61
Rot. Bonds5

About N-butyl-7-nitro-1H-indole-2-carboxamide

N-butyl-7-nitro-1H-indole-2-carboxamide (PubChem CID 2823660) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is N-butyl-7-nitro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-butyl-7-nitro-1H-indole-2-carboxamide
PubChem CID2823660
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC NameN-butyl-7-nitro-1H-indole-2-carboxamide
SMILESCCCCNC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C13H15N3O3/c1-2-3-7-14-13(17)10-8-9-5-4-6-11(16(18)19)12(9)15-10/h4-6,8,15H,2-3,7H2,1H3,(H,14,17)
InChIKeyZFZHMJQVRVFPRI-UHFFFAOYSA-N
XLogP2.61
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(dimethylamino)cyclopentyl]methyl]-7-nitro-1H-indole-2-carboxamide
CID 51123998
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-7-nitro-1H-indole-2-carboxamide
CID 170459487
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-nitro-1H-indole-2-carboxamide
CID 55978903
7-amino-N-propyl-1H-indole-2-carboxamide
CID 62056831
4-[[(7-nitro-1H-indole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542786
N-methoxy-N-methyl-7-nitro-1H-indole-2-carboxamide
CID 47266467
1-[(7-nitro-1H-indole-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 119176423
7-nitro-N-[(3R)-piperidin-3-yl]-1H-indole-2-carboxamide
CID 44556283
2-hydroxy-3-nitro-N-octylbenzamide
CID 107076295
7-amino-N-(4-hydroxybutyl)-1H-indole-2-carboxamide
CID 106840111
N-hexadecyl-2-methyl-6-nitrobenzamide
CID 173399090
N-[2-(diethylamino)ethyl]-7-hydroxy-1H-indole-2-carboxamide
CID 14444322

Frequently Asked Questions

What is the IUPAC name of N-butyl-7-nitro-1H-indole-2-carboxamide?
The IUPAC name of N-butyl-7-nitro-1H-indole-2-carboxamide (CID 2823660) is N-butyl-7-nitro-1H-indole-2-carboxamide.
What is the SMILES notation for N-butyl-7-nitro-1H-indole-2-carboxamide?
The canonical SMILES for N-butyl-7-nitro-1H-indole-2-carboxamide is CCCCNC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1.
What is the InChIKey of N-butyl-7-nitro-1H-indole-2-carboxamide?
The InChIKey is ZFZHMJQVRVFPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-2-3-7-14-13(17)10-8-9-5-4-6-11(16(18)19)12(9)15-10/h4-6,8,15H,2-3,7H2,1H3,(H,14,17).
What are the key properties of N-butyl-7-nitro-1H-indole-2-carboxamide?
N-butyl-7-nitro-1H-indole-2-carboxamide has a molecular weight of 261.28 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-7-nitro-1H-indole-2-carboxamide is sourced from PubChem (CID 2823660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).