(3R,4R)-1-(6-chloro-1H-indole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid

C17H17ClN2O3 — CID 120978687

IUPAC(3R,4R)-1-(6-chloro-1H-indole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)c2cc3ccc(Cl)cc3[nH]2)C[C@@H]1C1CC1
InChIInChI=1S/C17H17ClN2O3/c18-11-4-3-10-5-15(19-14(10)6-11)16(21)20-7-12(9-1-2-9)13(8-20)17(22)23/h3-6,9,12-13,19H,1-2,7-8H2,(H,22,23)/t12-,13+/m1/s1
InChIKeyGDKZEZZFOHIGAW-OLZOCXBDSA-N
MW332.79 g/mol
LogP3.00
Rot. Bonds3

About (3R,4R)-1-(6-chloro-1H-indole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid

(3R,4R)-1-(6-chloro-1H-indole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid (PubChem CID 120978687) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is (3R,4R)-1-(6-chloro-1H-indole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-(6-chloro-1H-indole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
PubChem CID120978687
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name(3R,4R)-1-(6-chloro-1H-indole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)c2cc3ccc(Cl)cc3[nH]2)C[C@@H]1C1CC1
InChIInChI=1S/C17H17ClN2O3/c18-11-4-3-10-5-15(19-14(10)6-11)16(21)20-7-12(9-1-2-9)13(8-20)17(22)23/h3-6,9,12-13,19H,1-2,7-8H2,(H,22,23)/t12-,13+/m1/s1
InChIKeyGDKZEZZFOHIGAW-OLZOCXBDSA-N
XLogP3.00
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4R)-1-(4-chlorobenzoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979899
(6-chloro-1H-indol-2-yl)-(3-hydroxypiperidin-1-yl)methanone
CID 110888104
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-chloro-1H-indol-2-yl)methanone
CID 58646827
(3S,4S)-4-cyclopropyl-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)pyrrolidine-3-carboxylic acid
CID 70732873
(3R,4R)-1-(3-chloro-5-fluoro-1H-indole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120978693
[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-chloro-1H-indol-2-yl)methanone
CID 98775878
[4-(6-chloro-1H-indole-2-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 38908871
(3R,4R)-4-cyclopropyl-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120978167
(3aS,7aS)-2-(6-chloro-1H-indole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626641
(3R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979880
(6-chloro-1H-indol-2-yl)-[4-[(6-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone
CID 75447446
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[6-(trifluoromethyl)-1H-indol-2-yl]methanone
CID 166889878

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(6-chloro-1H-indole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-(6-chloro-1H-indole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid (CID 120978687) is (3R,4R)-1-(6-chloro-1H-indole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-(6-chloro-1H-indole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-(6-chloro-1H-indole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(C(=O)c2cc3ccc(Cl)cc3[nH]2)C[C@@H]1C1CC1.
What is the InChIKey of (3R,4R)-1-(6-chloro-1H-indole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
The InChIKey is GDKZEZZFOHIGAW-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c18-11-4-3-10-5-15(19-14(10)6-11)16(21)20-7-12(9-1-2-9)13(8-20)17(22)23/h3-6,9,12-13,19H,1-2,7-8H2,(H,22,23)/t12-,13+/m1/s1.
What are the key properties of (3R,4R)-1-(6-chloro-1H-indole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
(3R,4R)-1-(6-chloro-1H-indole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid has a molecular weight of 332.79 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(6-chloro-1H-indole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120978687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).