1-(3-chloro-1-methylindole-2-carbonyl)-3-(fluoromethyl)pyrrolidine-3-carboxylic acid

C16H16ClFN2O3 — CID 138049378

IUPAC1-(3-chloro-1-methylindole-2-carbonyl)-3-(fluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCn1c(C(=O)N2CCC(CF)(C(=O)O)C2)c(Cl)c2ccccc21
InChIInChI=1S/C16H16ClFN2O3/c1-19-11-5-3-2-4-10(11)12(17)13(19)14(21)20-7-6-16(8-18,9-20)15(22)23/h2-5H,6-9H2,1H3,(H,22,23)
InChIKeyBZCNYYRQTFZKNW-UHFFFAOYSA-N
MW338.77 g/mol
LogP2.72
Rot. Bonds3

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

1-(3-chloro-1-methylindole-2-carbonyl)-3-(fluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 138049378) has the molecular formula C16H16ClFN2O3 and a molecular weight of 338.77 g/mol. Its IUPAC name is 1-(3-chloro-1-methylindole-2-carbonyl)-3-(fluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-1-methylindole-2-carbonyl)-3-(fluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID138049378
Molecular FormulaC16H16ClFN2O3
Molecular Weight338.77 g/mol
Exact Mass338.08
IUPAC Name1-(3-chloro-1-methylindole-2-carbonyl)-3-(fluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCn1c(C(=O)N2CCC(CF)(C(=O)O)C2)c(Cl)c2ccccc21
InChIInChI=1S/C16H16ClFN2O3/c1-19-11-5-3-2-4-10(11)12(17)13(19)14(21)20-7-6-16(8-18,9-20)15(22)23/h2-5H,6-9H2,1H3,(H,22,23)
InChIKeyBZCNYYRQTFZKNW-UHFFFAOYSA-N
XLogP2.72
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.77
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(3-chloro-1-methylindole-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174471
(3R)-1-(3-chloro-1-methylindole-2-carbonyl)piperidine-3-carboxylic acid
CID 124696894
3-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 19691484
3-(fluoromethyl)-1-(1-methylbenzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 154846849
1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylic acid
CID 19691457
N-butyl-1-(3-chloro-1-methylindole-2-carbonyl)piperidine-4-carboxamide
CID 86829245
3-ethyl-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63146811
3-fluoro-1-(1-methyl-2-oxoquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 119258324
1-(2-chloro-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 81454925
(3-chloro-1-methylindol-2-yl)-[(3R)-3-methylmorpholin-4-yl]methanone
CID 94200604
4-(fluoromethyl)-1-(2-hydroxyphenyl)piperidine-4-carboxylic acid
CID 115055612
3-ethyl-1-(2-methyl-2-phenylpropanoyl)pyrrolidine-3-carboxylic acid
CID 63146380

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-1-methylindole-2-carbonyl)-3-(fluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-chloro-1-methylindole-2-carbonyl)-3-(fluoromethyl)pyrrolidine-3-carboxylic acid (CID 138049378) is 1-(3-chloro-1-methylindole-2-carbonyl)-3-(fluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-1-methylindole-2-carbonyl)-3-(fluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-chloro-1-methylindole-2-carbonyl)-3-(fluoromethyl)pyrrolidine-3-carboxylic acid is Cn1c(C(=O)N2CCC(CF)(C(=O)O)C2)c(Cl)c2ccccc21.
What is the InChIKey of 1-(3-chloro-1-methylindole-2-carbonyl)-3-(fluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BZCNYYRQTFZKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O3/c1-19-11-5-3-2-4-10(11)12(17)13(19)14(21)20-7-6-16(8-18,9-20)15(22)23/h2-5H,6-9H2,1H3,(H,22,23).
What are the key properties of 1-(3-chloro-1-methylindole-2-carbonyl)-3-(fluoromethyl)pyrrolidine-3-carboxylic acid?
1-(3-chloro-1-methylindole-2-carbonyl)-3-(fluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 338.77 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-1-methylindole-2-carbonyl)-3-(fluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 138049378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).