2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carboxylic acid

C18H14N2O5 — CID 91690300

IUPAC2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carboxylic acid
SMILESCc1c(C(=O)O)c2ccccc2n1C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14N2O5/c1-11-17(18(22)23)14-4-2-3-5-15(14)19(11)16(21)10-12-6-8-13(9-7-12)20(24)25/h2-9H,10H2,1H3,(H,22,23)
InChIKeyWSALKXCPDPKZJE-UHFFFAOYSA-N
MW338.32 g/mol
LogP3.44
Rot. Bonds4

About 2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carboxylic acid

2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carboxylic acid (PubChem CID 91690300) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carboxylic acid
PubChem CID91690300
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carboxylic acid
SMILESCc1c(C(=O)O)c2ccccc2n1C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14N2O5/c1-11-17(18(22)23)14-4-2-3-5-15(14)19(11)16(21)10-12-6-8-13(9-7-12)20(24)25/h2-9H,10H2,1H3,(H,22,23)
InChIKeyWSALKXCPDPKZJE-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
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-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carbaldehyde
CID 91690377
2-methyl-1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid
CID 100817553
2-methyl-1-[2-(4-nitrophenoxy)acetyl]indole-3-carbohydrazide
CID 99971144
1-[2-(4-chlorophenyl)acetyl]-2-methylindole-3-carbohydrazide
CID 91690321
2-[2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid
CID 23092919
1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylic acid
CID 91690799
1,2-dimethyl-6-nitroindole-3-carboxylic acid
CID 105493943
potassium 2-(4-nitrophenyl)acetate
CID 15261201
1-(2-chloro-5-nitrobenzoyl)-2-methylindole-3-carbohydrazide
CID 91690777
2-methyl-1-[5-(3-nitrophenyl)furan-2-carbonyl]indole-3-carbohydrazide
CID 100817526
1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 874059
2-(4-nitrophenyl)-1-piperidin-1-ylethanone
CID 3594276

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carboxylic acid?
The IUPAC name of 2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carboxylic acid (CID 91690300) is 2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carboxylic acid is Cc1c(C(=O)O)c2ccccc2n1C(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carboxylic acid?
The InChIKey is WSALKXCPDPKZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5/c1-11-17(18(22)23)14-4-2-3-5-15(14)19(11)16(21)10-12-6-8-13(9-7-12)20(24)25/h2-9H,10H2,1H3,(H,22,23).
What are the key properties of 2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carboxylic acid?
2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carboxylic acid has a molecular weight of 338.32 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carboxylic acid is sourced from PubChem (CID 91690300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).