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

C22H16N2O6 — CID 100817553

IUPAC2-methyl-1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])cc1-c1ccc(C(=O)n2c(C)c(C(=O)O)c3ccccc32)o1
InChIInChI=1S/C22H16N2O6/c1-12-7-8-14(24(28)29)11-16(12)18-9-10-19(30-18)21(25)23-13(2)20(22(26)27)15-5-3-4-6-17(15)23/h3-11H,1-2H3,(H,26,27)
InChIKeyFALYTCOGMZIEGK-UHFFFAOYSA-N
MW404.38 g/mol
LogP4.81
Rot. Bonds4

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

2-methyl-1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid (PubChem CID 100817553) has the molecular formula C22H16N2O6 and a molecular weight of 404.38 g/mol. Its IUPAC name is 2-methyl-1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid
PubChem CID100817553
Molecular FormulaC22H16N2O6
Molecular Weight404.38 g/mol
Exact Mass404.10
IUPAC Name2-methyl-1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])cc1-c1ccc(C(=O)n2c(C)c(C(=O)O)c3ccccc32)o1
InChIInChI=1S/C22H16N2O6/c1-12-7-8-14(24(28)29)11-16(12)18-9-10-19(30-18)21(25)23-13(2)20(22(26)27)15-5-3-4-6-17(15)23/h3-11H,1-2H3,(H,26,27)
InChIKeyFALYTCOGMZIEGK-UHFFFAOYSA-N
XLogP4.81
TPSA115.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 54.81
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

1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid
CID 100817550
2-methyl-1-[5-(3-nitrophenyl)furan-2-carbonyl]indole-3-carbohydrazide
CID 100817526
2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carboxylic acid
CID 91690300
1,2-dimethyl-6-nitroindole-3-carboxylic acid
CID 105493943
1-[5-(2-chloro-5-nitrophenyl)furan-2-carbonyl]indole-3-carbonitrile
CID 91689495
methyl 1-[5-(2,4-dibromophenyl)furan-2-carbonyl]-2-methylindole-3-carboxylate
CID 100817377
1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylic acid
CID 91690799
methyl 1-(2-chloro-4-nitrobenzoyl)-2-methylindole-3-carboxylate
CID 91690839
1-(2-chloro-5-nitrobenzoyl)-2-methylindole-3-carbohydrazide
CID 91690777
[5-(2-chloro-5-nitrophenyl)furan-2-yl]-[3-(hydroxymethyl)indol-1-yl]methanone
CID 100817570
1-[5-(2-chloro-4-nitrophenyl)furan-2-carbonyl]indole-3-carbaldehyde
CID 100817588
prop-2-ynyl 5-(2-methyl-5-nitrophenyl)furan-2-carboxylate
CID 95911131

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid?
The IUPAC name of 2-methyl-1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid (CID 100817553) is 2-methyl-1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid is Cc1ccc([N+](=O)[O-])cc1-c1ccc(C(=O)n2c(C)c(C(=O)O)c3ccccc32)o1.
What is the InChIKey of 2-methyl-1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid?
The InChIKey is FALYTCOGMZIEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O6/c1-12-7-8-14(24(28)29)11-16(12)18-9-10-19(30-18)21(25)23-13(2)20(22(26)27)15-5-3-4-6-17(15)23/h3-11H,1-2H3,(H,26,27).
What are the key properties of 2-methyl-1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid?
2-methyl-1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid has a molecular weight of 404.38 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid is sourced from PubChem (CID 100817553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).