3-methyl-5-nitro-1H-indole-2-carboxylate

C10H7N2O4- — CID 6963900

IUPAC3-methyl-5-nitro-1H-indole-2-carboxylate
SMILESCc1c(C(=O)[O-])[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C10H8N2O4/c1-5-7-4-6(12(15)16)2-3-8(7)11-9(5)10(13)14/h2-4,11H,1H3,(H,13,14)/p-1
InChIKeyBUWLROXHVDVDKY-UHFFFAOYSA-M
MW219.18 g/mol
LogP0.75
Rot. Bonds2

About 3-methyl-5-nitro-1H-indole-2-carboxylate

3-methyl-5-nitro-1H-indole-2-carboxylate (PubChem CID 6963900) has the molecular formula C10H7N2O4- and a molecular weight of 219.18 g/mol. Its IUPAC name is 3-methyl-5-nitro-1H-indole-2-carboxylate.

Molecular Properties

Compound Name3-methyl-5-nitro-1H-indole-2-carboxylate
PubChem CID6963900
Molecular FormulaC10H7N2O4-
Molecular Weight219.18 g/mol
Exact Mass219.04
IUPAC Name3-methyl-5-nitro-1H-indole-2-carboxylate
SMILESCc1c(C(=O)[O-])[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C10H8N2O4/c1-5-7-4-6(12(15)16)2-3-8(7)11-9(5)10(13)14/h2-4,11H,1H3,(H,13,14)/p-1
InChIKeyBUWLROXHVDVDKY-UHFFFAOYSA-M
XLogP0.75
TPSA99.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.18
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-methyl-5-nitro-1H-indole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-6-nitro-9H-carbazole
CID 58160212
N-[(Z)-(4-chlorophenyl)methylideneamino]-3-methyl-5-nitro-1H-indole-2-carboxamide
CID 6103084
3,8-dinitro-11,12-dihydroindolo[2,3-a]carbazole
CID 11653124
4-hydroxy-3,6-dinitro-1H-quinolin-2-one
CID 54696471
(Z)-3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)prop-2-enoic acid
CID 98007479
2,3-difluoro-5-nitro-1H-indole
CID 100933686
6-nitro-9H-carbazol-3-amine
CID 175861785
ethyl 3-benzhydryl-5-nitro-1H-indole-2-carboxylate
CID 10501153
2-methyl-N-(4-methylphenyl)-5-nitro-1H-indole-3-carboxamide
CID 135016971
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide
CID 4658670
3-acetyl-4-methylsulfanyl-6-nitro-1H-quinolin-2-one
CID 19926876
(2,3-dimethyl-1H-indol-5-yl)-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 37162521

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-nitro-1H-indole-2-carboxylate?
The IUPAC name of 3-methyl-5-nitro-1H-indole-2-carboxylate (CID 6963900) is 3-methyl-5-nitro-1H-indole-2-carboxylate.
What is the SMILES notation for 3-methyl-5-nitro-1H-indole-2-carboxylate?
The canonical SMILES for 3-methyl-5-nitro-1H-indole-2-carboxylate is Cc1c(C(=O)[O-])[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 3-methyl-5-nitro-1H-indole-2-carboxylate?
The InChIKey is BUWLROXHVDVDKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8N2O4/c1-5-7-4-6(12(15)16)2-3-8(7)11-9(5)10(13)14/h2-4,11H,1H3,(H,13,14)/p-1.
What are the key properties of 3-methyl-5-nitro-1H-indole-2-carboxylate?
3-methyl-5-nitro-1H-indole-2-carboxylate has a molecular weight of 219.18 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-nitro-1H-indole-2-carboxylate is sourced from PubChem (CID 6963900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).