1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid

C21H14N2O6 — CID 100817550

IUPAC1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])cc1-c1ccc(C(=O)n2cc(C(=O)O)c3ccccc32)o1
InChIInChI=1S/C21H14N2O6/c1-12-6-7-13(23(27)28)10-15(12)18-8-9-19(29-18)20(24)22-11-16(21(25)26)14-4-2-3-5-17(14)22/h2-11H,1H3,(H,25,26)
InChIKeyCLZPXKLPFVCXQZ-UHFFFAOYSA-N
MW390.35 g/mol
LogP4.50
Rot. Bonds4

About 1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid

1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid (PubChem CID 100817550) has the molecular formula C21H14N2O6 and a molecular weight of 390.35 g/mol. Its IUPAC name is 1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid
PubChem CID100817550
Molecular FormulaC21H14N2O6
Molecular Weight390.35 g/mol
Exact Mass390.09
IUPAC Name1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])cc1-c1ccc(C(=O)n2cc(C(=O)O)c3ccccc32)o1
InChIInChI=1S/C21H14N2O6/c1-12-6-7-13(23(27)28)10-15(12)18-8-9-19(29-18)20(24)22-11-16(21(25)26)14-4-2-3-5-17(14)22/h2-11H,1H3,(H,25,26)
InChIKeyCLZPXKLPFVCXQZ-UHFFFAOYSA-N
XLogP4.50
TPSA115.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-methyl-1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid
CID 100817553
[5-(2-chloro-5-nitrophenyl)furan-2-yl]-[3-(hydroxymethyl)indol-1-yl]methanone
CID 100817570
1-[5-(2-chloro-5-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile
CID 91689495
1-[5-(2-chloro-4-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde
CID 100817588
1-[5-(2-bromo-4-fluorophenyl)furan-2-carbonyl]indole-3-carboxylic acid
CID 100817609
1-[5-(2-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde
CID 100817457
1-[5-(4-methoxy-3-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile
CID 91689497
1-[5-(4-bromo-2-chlorophenyl)furan-2-carbonyl]indole-3-carboxamide
CID 100817444
1-[5-(2,4-dibromophenyl)furan-2-carbonyl]indole-3-carbohydrazide
CID 100817382
prop-2-ynyl 5-(2-methyl-5-nitrophenyl)furan-2-carboxylate
CID 95911131
5-(2-chloro-5-nitrophenyl)furan-2-carboxylic acid
CID 960728
5-(2-methyl-5-nitrophenyl)furan-2-carbonitrile
CID 2992476

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid?
The IUPAC name of 1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid (CID 100817550) is 1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid.
What is the SMILES notation for 1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid?
The canonical SMILES for 1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid is Cc1ccc([N+](=O)[O-])cc1-c1ccc(C(=O)n2cc(C(=O)O)c3ccccc32)o1.
What is the InChIKey of 1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid?
The InChIKey is CLZPXKLPFVCXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O6/c1-12-6-7-13(23(27)28)10-15(12)18-8-9-19(29-18)20(24)22-11-16(21(25)26)14-4-2-3-5-17(14)22/h2-11H,1H3,(H,25,26).
What are the key properties of 1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid?
1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid has a molecular weight of 390.35 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid is sourced from PubChem (CID 100817550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).