2-[2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid

C18H14N2O5 — CID 23092919

IUPAC2-[2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14N2O5/c1-11-15(10-17(21)22)14-4-2-3-5-16(14)19(11)18(23)12-6-8-13(9-7-12)20(24)25/h2-9H,10H2,1H3,(H,21,22)
InChIKeyMTAXAUVOGYYJHC-UHFFFAOYSA-N
MW338.32 g/mol
LogP3.17
Rot. Bonds4

About 2-[2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid

2-[2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid (PubChem CID 23092919) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is 2-[2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid
PubChem CID23092919
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name2-[2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14N2O5/c1-11-15(10-17(21)22)14-4-2-3-5-16(14)19(11)18(23)12-6-8-13(9-7-12)20(24)25/h2-9H,10H2,1H3,(H,21,22)
InChIKeyMTAXAUVOGYYJHC-UHFFFAOYSA-N
XLogP3.17
TPSA102.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[5-methoxy-2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid
CID 12845005
2-[1-[4-(1,3-benzodioxol-2-ylmethoxy)benzoyl]-2-methylindol-3-yl]acetic acid
CID 58740948
2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carboxylic acid
CID 91690300
9-[1-(4-nitrophenyl)ethenyl]carbazole
CID 91555488
2-[1-[2-(1,3-benzodioxole-5-carbonyl)benzoyl]-2-methylindol-3-yl]acetic acid
CID 69017470
2-(1-benzoyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid
CID 18453717
4-[1-(4-nitrobenzoyl)indol-3-yl]butanoic acid
CID 19101760
2-[1-(4-chlorobenzoyl)-2-phenylindol-3-yl]acetic acid
CID 57393522
1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylic acid
CID 91690799
2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carbaldehyde
CID 91690377
1,2-dimethyl-3-[2-(4-nitrophenyl)ethyl]indole
CID 101420048
1-(4-nitrobenzoyl)indazole-3-carboxylic acid
CID 152737808

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid?
The IUPAC name of 2-[2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid (CID 23092919) is 2-[2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid is Cc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid?
The InChIKey is MTAXAUVOGYYJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5/c1-11-15(10-17(21)22)14-4-2-3-5-16(14)19(11)18(23)12-6-8-13(9-7-12)20(24)25/h2-9H,10H2,1H3,(H,21,22).
What are the key properties of 2-[2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid?
2-[2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid has a molecular weight of 338.32 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid is sourced from PubChem (CID 23092919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).