3-methyl-1-(1-methylindole-2-carbonyl)pyrrolidine-3-carboxylic acid

C16H18N2O3 — CID 119256327

IUPAC3-methyl-1-(1-methylindole-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCn1c(C(=O)N2CCC(C)(C(=O)O)C2)cc2ccccc21
InChIInChI=1S/C16H18N2O3/c1-16(15(20)21)7-8-18(10-16)14(19)13-9-11-5-3-4-6-12(11)17(13)2/h3-6,9H,7-8,10H2,1-2H3,(H,20,21)
InChIKeyGPJJIAQWRFRQDT-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.12
Rot. Bonds2

About 3-methyl-1-(1-methylindole-2-carbonyl)pyrrolidine-3-carboxylic acid

3-methyl-1-(1-methylindole-2-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 119256327) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-methyl-1-(1-methylindole-2-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(1-methylindole-2-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID119256327
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-methyl-1-(1-methylindole-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCn1c(C(=O)N2CCC(C)(C(=O)O)C2)cc2ccccc21
InChIInChI=1S/C16H18N2O3/c1-16(15(20)21)7-8-18(10-16)14(19)13-9-11-5-3-4-6-12(11)17(13)2/h3-6,9H,7-8,10H2,1-2H3,(H,20,21)
InChIKeyGPJJIAQWRFRQDT-UHFFFAOYSA-N
XLogP2.12
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-methyl-1-(3-phenylimidazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 124695532
1-(4-chloro-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146867
(1-methylindol-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 29139344
(1-methylindol-2-yl)-[4-(1-phenylethyl)piperazin-1-yl]methanone
CID 164547017
(3R)-1-[5-(4-fluorophenyl)-1-methylpyrrole-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125148849
1-(4-acetyl-1-methylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146174
(1-methylindol-2-yl)-[2-(4-methylsulfonylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 5174174
3-methyl-1-(1-methylindole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 119256600
[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]-(6-methoxy-1-methylindol-2-yl)methanone
CID 95120952
(1-methylindol-2-yl)-[4-(propan-2-ylamino)piperidin-1-yl]methanone
CID 90380576
(2,3-dichlorophenyl)-[4-(1-methylindole-2-carbonyl)piperazin-1-yl]methanone
CID 55881568
1-(3,4-dimethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55166899

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1-methylindole-2-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(1-methylindole-2-carbonyl)pyrrolidine-3-carboxylic acid (CID 119256327) is 3-methyl-1-(1-methylindole-2-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(1-methylindole-2-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(1-methylindole-2-carbonyl)pyrrolidine-3-carboxylic acid is Cn1c(C(=O)N2CCC(C)(C(=O)O)C2)cc2ccccc21.
What is the InChIKey of 3-methyl-1-(1-methylindole-2-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GPJJIAQWRFRQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-16(15(20)21)7-8-18(10-16)14(19)13-9-11-5-3-4-6-12(11)17(13)2/h3-6,9H,7-8,10H2,1-2H3,(H,20,21).
What are the key properties of 3-methyl-1-(1-methylindole-2-carbonyl)pyrrolidine-3-carboxylic acid?
3-methyl-1-(1-methylindole-2-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1-methylindole-2-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119256327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).