6-[(5-nitro-1H-indole-3-carbonyl)amino]hexanoic acid

C15H17N3O5 — CID 119220047

IUPAC6-[(5-nitro-1H-indole-3-carbonyl)amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C15H17N3O5/c19-14(20)4-2-1-3-7-16-15(21)12-9-17-13-6-5-10(18(22)23)8-11(12)13/h5-6,8-9,17H,1-4,7H2,(H,16,21)(H,19,20)
InChIKeyKXUUWJUMLZIWQI-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.45
Rot. Bonds8

About 6-[(5-nitro-1H-indole-3-carbonyl)amino]hexanoic acid

6-[(5-nitro-1H-indole-3-carbonyl)amino]hexanoic acid (PubChem CID 119220047) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is 6-[(5-nitro-1H-indole-3-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(5-nitro-1H-indole-3-carbonyl)amino]hexanoic acid
PubChem CID119220047
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name6-[(5-nitro-1H-indole-3-carbonyl)amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C15H17N3O5/c19-14(20)4-2-1-3-7-16-15(21)12-9-17-13-6-5-10(18(22)23)8-11(12)13/h5-6,8-9,17H,1-4,7H2,(H,16,21)(H,19,20)
InChIKeyKXUUWJUMLZIWQI-UHFFFAOYSA-N
XLogP2.45
TPSA125.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

5-[(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]pentanoic acid
CID 119235210
6-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid
CID 103790827
5-[(2-methoxy-4-nitrobenzoyl)amino]pentanoic acid
CID 104783294
N-(6-amino-6-oxohexyl)-2,5-dinitrobenzamide
CID 91055481
methane;2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide
CID 158561072
5-nitro-N-[2-(2H-tetrazol-5-yl)propyl]-1H-indole-3-carboxamide
CID 75523052
2-[2-methoxyethyl-(5-nitro-1H-indole-3-carbonyl)amino]acetic acid
CID 119189413
2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)propan-1-one
CID 43340493
5-amino-N-(5-hydroxypentyl)-1H-indole-3-carboxamide
CID 107316240
7-[(3-methyl-5-nitrobenzoyl)amino]heptanoic acid
CID 119350687
2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)butan-1-one
CID 62679540
6-nitro-3-pentanoyl-1H-quinolin-4-one
CID 44560519

Frequently Asked Questions

What is the IUPAC name of 6-[(5-nitro-1H-indole-3-carbonyl)amino]hexanoic acid?
The IUPAC name of 6-[(5-nitro-1H-indole-3-carbonyl)amino]hexanoic acid (CID 119220047) is 6-[(5-nitro-1H-indole-3-carbonyl)amino]hexanoic acid.
What is the SMILES notation for 6-[(5-nitro-1H-indole-3-carbonyl)amino]hexanoic acid?
The canonical SMILES for 6-[(5-nitro-1H-indole-3-carbonyl)amino]hexanoic acid is O=C(O)CCCCCNC(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 6-[(5-nitro-1H-indole-3-carbonyl)amino]hexanoic acid?
The InChIKey is KXUUWJUMLZIWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5/c19-14(20)4-2-1-3-7-16-15(21)12-9-17-13-6-5-10(18(22)23)8-11(12)13/h5-6,8-9,17H,1-4,7H2,(H,16,21)(H,19,20).
What are the key properties of 6-[(5-nitro-1H-indole-3-carbonyl)amino]hexanoic acid?
6-[(5-nitro-1H-indole-3-carbonyl)amino]hexanoic acid has a molecular weight of 319.32 g/mol, XLogP of 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-nitro-1H-indole-3-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 119220047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).