2-methyl-2-[(5-nitro-1H-indole-3-carbonyl)amino]cyclohexane-1-carboxylic acid

C17H19N3O5 — CID 120546097

IUPAC2-methyl-2-[(5-nitro-1H-indole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCC1(NC(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)CCCCC1C(=O)O
InChIInChI=1S/C17H19N3O5/c1-17(7-3-2-4-13(17)16(22)23)19-15(21)12-9-18-14-6-5-10(20(24)25)8-11(12)14/h5-6,8-9,13,18H,2-4,7H2,1H3,(H,19,21)(H,22,23)
InChIKeyWZGKYHAFTBFKIO-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.84
Rot. Bonds4

About 2-methyl-2-[(5-nitro-1H-indole-3-carbonyl)amino]cyclohexane-1-carboxylic acid

2-methyl-2-[(5-nitro-1H-indole-3-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 120546097) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is 2-methyl-2-[(5-nitro-1H-indole-3-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-2-[(5-nitro-1H-indole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID120546097
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name2-methyl-2-[(5-nitro-1H-indole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCC1(NC(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)CCCCC1C(=O)O
InChIInChI=1S/C17H19N3O5/c1-17(7-3-2-4-13(17)16(22)23)19-15(21)12-9-18-14-6-5-10(20(24)25)8-11(12)14/h5-6,8-9,13,18H,2-4,7H2,1H3,(H,19,21)(H,22,23)
InChIKeyWZGKYHAFTBFKIO-UHFFFAOYSA-N
XLogP2.84
TPSA125.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

cycloheptyl-(5-nitro-1H-indol-3-yl)methanone
CID 62587035
2-methyl-2-[[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 120545921
(5-nitro-1H-indol-3-yl)-(oxan-2-yl)methanone
CID 62215299
methane;2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide
CID 158561072
2-[3-(1H-indol-3-yl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
CID 120546197
2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)propan-1-one
CID 43340493
6-[(5-nitro-1H-indole-3-carbonyl)amino]hexanoic acid
CID 119220047
N-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-5-nitro-1H-indole-3-carboxamide
CID 99810410
2-[(2-iodo-4,5-dimethoxybenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 146091132
3-cyclohexyl-5-nitro-1H-indole
CID 90152657
2-methyl-2-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid
CID 120545135
2-methyl-2-[[2-(4-methylphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 120546221

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(5-nitro-1H-indole-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-methyl-2-[(5-nitro-1H-indole-3-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 120546097) is 2-methyl-2-[(5-nitro-1H-indole-3-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-methyl-2-[(5-nitro-1H-indole-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-methyl-2-[(5-nitro-1H-indole-3-carbonyl)amino]cyclohexane-1-carboxylic acid is CC1(NC(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)CCCCC1C(=O)O.
What is the InChIKey of 2-methyl-2-[(5-nitro-1H-indole-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is WZGKYHAFTBFKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-17(7-3-2-4-13(17)16(22)23)19-15(21)12-9-18-14-6-5-10(20(24)25)8-11(12)14/h5-6,8-9,13,18H,2-4,7H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 2-methyl-2-[(5-nitro-1H-indole-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
2-methyl-2-[(5-nitro-1H-indole-3-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 345.36 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(5-nitro-1H-indole-3-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120546097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).