(3R,4R)-1-(3-chloro-5-fluoro-1H-indole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid

C17H16ClFN2O3 — CID 120978693

IUPAC(3R,4R)-1-(3-chloro-5-fluoro-1H-indole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)c2[nH]c3ccc(F)cc3c2Cl)C[C@@H]1C1CC1
InChIInChI=1S/C17H16ClFN2O3/c18-14-10-5-9(19)3-4-13(10)20-15(14)16(22)21-6-11(8-1-2-8)12(7-21)17(23)24/h3-5,8,11-12,20H,1-2,6-7H2,(H,23,24)/t11-,12+/m1/s1
InChIKeyJKQIDWPWKNVEHX-NEPJUHHUSA-N
MW350.78 g/mol
LogP3.14
Rot. Bonds3

About (3R,4R)-1-(3-chloro-5-fluoro-1H-indole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid

(3R,4R)-1-(3-chloro-5-fluoro-1H-indole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid (PubChem CID 120978693) has the molecular formula C17H16ClFN2O3 and a molecular weight of 350.78 g/mol. Its IUPAC name is (3R,4R)-1-(3-chloro-5-fluoro-1H-indole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-(3-chloro-5-fluoro-1H-indole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
PubChem CID120978693
Molecular FormulaC17H16ClFN2O3
Molecular Weight350.78 g/mol
Exact Mass350.08
IUPAC Name(3R,4R)-1-(3-chloro-5-fluoro-1H-indole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)c2[nH]c3ccc(F)cc3c2Cl)C[C@@H]1C1CC1
InChIInChI=1S/C17H16ClFN2O3/c18-14-10-5-9(19)3-4-13(10)20-15(14)16(22)21-6-11(8-1-2-8)12(7-21)17(23)24/h3-5,8,11-12,20H,1-2,6-7H2,(H,23,24)/t11-,12+/m1/s1
InChIKeyJKQIDWPWKNVEHX-NEPJUHHUSA-N
XLogP3.14
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.78
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-4-cyclopropyl-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)pyrrolidine-3-carboxylic acid
CID 70732873
(3R,4R)-1-(6-chloro-1H-indole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120978687
(3R,4R)-1-(4-chlorobenzoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979899
(3R,4R)-4-cyclopropyl-1-[5-(4-fluorophenyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 120978179
(3R,4R)-4-cyclopropyl-1-[1-(4-fluorophenyl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
CID 120979900
(5-fluoro-3-methyl-1H-indol-2-yl)-piperidin-1-ylmethanone
CID 113204518
(3R,4R)-4-cyclopropyl-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120978167
(3R,4R)-4-cyclopropyl-1-[2-(4-fluorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 120979927
(3R,4R)-4-cyclopropyl-1-[3-(2,5-difluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120978106
(3R,4R)-4-cyclopropyl-1-(6-fluoro-1H-benzimidazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 120979753
[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone
CID 95829854
(3R,4R)-4-cyclopropyl-1-[1-(2,4-difluorophenyl)cyclobutanecarbonyl]pyrrolidine-3-carboxylic acid
CID 120977966

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(3-chloro-5-fluoro-1H-indole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-(3-chloro-5-fluoro-1H-indole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid (CID 120978693) is (3R,4R)-1-(3-chloro-5-fluoro-1H-indole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-(3-chloro-5-fluoro-1H-indole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-(3-chloro-5-fluoro-1H-indole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(C(=O)c2[nH]c3ccc(F)cc3c2Cl)C[C@@H]1C1CC1.
What is the InChIKey of (3R,4R)-1-(3-chloro-5-fluoro-1H-indole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
The InChIKey is JKQIDWPWKNVEHX-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H16ClFN2O3/c18-14-10-5-9(19)3-4-13(10)20-15(14)16(22)21-6-11(8-1-2-8)12(7-21)17(23)24/h3-5,8,11-12,20H,1-2,6-7H2,(H,23,24)/t11-,12+/m1/s1.
What are the key properties of (3R,4R)-1-(3-chloro-5-fluoro-1H-indole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
(3R,4R)-1-(3-chloro-5-fluoro-1H-indole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid has a molecular weight of 350.78 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(3-chloro-5-fluoro-1H-indole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120978693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).