1-methyl-3-[2-(N-methyl-4-propan-2-ylanilino)-2-oxoethyl]indole-2-carboxylic acid

C22H24N2O3 — CID 3423834

IUPAC1-methyl-3-[2-(N-methyl-4-propan-2-ylanilino)-2-oxoethyl]indole-2-carboxylic acid
SMILESCC(C)c1ccc(N(C)C(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc1
InChIInChI=1S/C22H24N2O3/c1-14(2)15-9-11-16(12-10-15)23(3)20(25)13-18-17-7-5-6-8-19(17)24(4)21(18)22(26)27/h5-12,14H,13H2,1-4H3,(H,26,27)
InChIKeySFUMPQYTJQTUFS-UHFFFAOYSA-N
MW364.45 g/mol
LogP4.21
Rot. Bonds5

About 1-methyl-3-[2-(N-methyl-4-propan-2-ylanilino)-2-oxoethyl]indole-2-carboxylic acid

1-methyl-3-[2-(N-methyl-4-propan-2-ylanilino)-2-oxoethyl]indole-2-carboxylic acid (PubChem CID 3423834) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 1-methyl-3-[2-(N-methyl-4-propan-2-ylanilino)-2-oxoethyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-[2-(N-methyl-4-propan-2-ylanilino)-2-oxoethyl]indole-2-carboxylic acid
PubChem CID3423834
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name1-methyl-3-[2-(N-methyl-4-propan-2-ylanilino)-2-oxoethyl]indole-2-carboxylic acid
SMILESCC(C)c1ccc(N(C)C(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc1
InChIInChI=1S/C22H24N2O3/c1-14(2)15-9-11-16(12-10-15)23(3)20(25)13-18-17-7-5-6-8-19(17)24(4)21(18)22(26)27/h5-12,14H,13H2,1-4H3,(H,26,27)
InChIKeySFUMPQYTJQTUFS-UHFFFAOYSA-N
XLogP4.21
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-2,3-dimethyl-1H-indole-5-carboxylic acid
CID 563822
1-(Carboxymethyl)-1H-benzo[g]indole-2-carboxylic acid
CID 46398840
5-Ethyl-1-(2-Fluoro-5-Nitrobenzyl)-3-(2-Oxo-1,2-Dihydropyridin-3-Yl)-1h-Indole-2-Carboxylic Acid
CID 56965234
1H-Indole-2-carboxylic acid, 1-methyl-
CID 27695
1-Phenyl-1H-Indole-2-Carboxylic Acid
CID 646116
5-Phenyl-1h-indole-2-carboxylic acid
CID 12404982
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(3-fluoro-phenyl)-1H-indole-6-carboxylic acid
CID 5275448
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-p-tolyl-1H-indole-6-carboxylic acid
CID 5275449
1-[(2-fluoro-5-nitro-phenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 58240909
3-formyl-1-(4-vinylbenzyl)-1H-indole-2-carboxylic acid
CID 3544180
1-(2-fluorobenzyl)-3-formyl-1H-indole-2-carboxylic acid
CID 3640365
1-Hydroxy-5-phenyl-1H-indole-2-carboxylic Acid
CID 51354288

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(N-methyl-4-propan-2-ylanilino)-2-oxoethyl]indole-2-carboxylic acid?
The IUPAC name of 1-methyl-3-[2-(N-methyl-4-propan-2-ylanilino)-2-oxoethyl]indole-2-carboxylic acid (CID 3423834) is 1-methyl-3-[2-(N-methyl-4-propan-2-ylanilino)-2-oxoethyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-3-[2-(N-methyl-4-propan-2-ylanilino)-2-oxoethyl]indole-2-carboxylic acid?
The canonical SMILES for 1-methyl-3-[2-(N-methyl-4-propan-2-ylanilino)-2-oxoethyl]indole-2-carboxylic acid is CC(C)c1ccc(N(C)C(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc1.
What is the InChIKey of 1-methyl-3-[2-(N-methyl-4-propan-2-ylanilino)-2-oxoethyl]indole-2-carboxylic acid?
The InChIKey is SFUMPQYTJQTUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-14(2)15-9-11-16(12-10-15)23(3)20(25)13-18-17-7-5-6-8-19(17)24(4)21(18)22(26)27/h5-12,14H,13H2,1-4H3,(H,26,27).
What are the key properties of 1-methyl-3-[2-(N-methyl-4-propan-2-ylanilino)-2-oxoethyl]indole-2-carboxylic acid?
1-methyl-3-[2-(N-methyl-4-propan-2-ylanilino)-2-oxoethyl]indole-2-carboxylic acid has a molecular weight of 364.45 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(N-methyl-4-propan-2-ylanilino)-2-oxoethyl]indole-2-carboxylic acid is sourced from PubChem (CID 3423834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).