(3R,4R)-4-cyclopropyl-1-(2,3-dimethyl-1H-indole-7-carbonyl)pyrrolidine-3-carboxylic acid

C19H22N2O3 — CID 120978142

IUPAC(3R,4R)-4-cyclopropyl-1-(2,3-dimethyl-1H-indole-7-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1[nH]c2c(C(=O)N3C[C@H](C(=O)O)[C@@H](C4CC4)C3)cccc2c1C
InChIInChI=1S/C19H22N2O3/c1-10-11(2)20-17-13(10)4-3-5-14(17)18(22)21-8-15(12-6-7-12)16(9-21)19(23)24/h3-5,12,15-16,20H,6-9H2,1-2H3,(H,23,24)/t15-,16+/m1/s1
InChIKeyCZYHLPXFWLOJBW-CVEARBPZSA-N
MW326.40 g/mol
LogP2.97
Rot. Bonds3

About (3R,4R)-4-cyclopropyl-1-(2,3-dimethyl-1H-indole-7-carbonyl)pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-(2,3-dimethyl-1H-indole-7-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 120978142) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-(2,3-dimethyl-1H-indole-7-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-(2,3-dimethyl-1H-indole-7-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID120978142
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name(3R,4R)-4-cyclopropyl-1-(2,3-dimethyl-1H-indole-7-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1[nH]c2c(C(=O)N3C[C@H](C(=O)O)[C@@H](C4CC4)C3)cccc2c1C
InChIInChI=1S/C19H22N2O3/c1-10-11(2)20-17-13(10)4-3-5-14(17)18(22)21-8-15(12-6-7-12)16(9-21)19(23)24/h3-5,12,15-16,20H,6-9H2,1-2H3,(H,23,24)/t15-,16+/m1/s1
InChIKeyCZYHLPXFWLOJBW-CVEARBPZSA-N
XLogP2.97
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-4-cyclopropyl-1-(2-iodo-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120979048
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2,3-dimethyl-1H-indol-7-yl)methanone
CID 74233521
(2,3-dimethyl-1H-indol-7-yl)-[3-(oxan-4-yl)pyrrolidin-1-yl]methanone
CID 71909803
(2,3-dimethyl-1H-indol-7-yl)-(4-methylpiperazin-1-yl)methanone
CID 78852296
(2,3-dimethyl-1H-indol-7-yl)-thiomorpholin-4-ylmethanone
CID 87019766
[(3R)-3-anilinopiperidin-1-yl]-(2,3-dimethyl-1H-indol-7-yl)methanone
CID 42100234
(3R,4R)-4-cyclopropyl-1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120978795
(3R,4R)-4-cyclopropyl-1-(2-propan-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid
CID 120979234
(3S,4S)-4-cyclopropyl-1-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 72838996
(2S,4R)-1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-hydroxypiperidine-2-carboxylic acid
CID 133134961
(3R,4R)-4-cyclopropyl-1-(4-methylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120978925
(3aR,7aS)-5-(2,3-dimethyl-1H-indole-7-carbonyl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 120963749

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-(2,3-dimethyl-1H-indole-7-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-(2,3-dimethyl-1H-indole-7-carbonyl)pyrrolidine-3-carboxylic acid (CID 120978142) is (3R,4R)-4-cyclopropyl-1-(2,3-dimethyl-1H-indole-7-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-(2,3-dimethyl-1H-indole-7-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-(2,3-dimethyl-1H-indole-7-carbonyl)pyrrolidine-3-carboxylic acid is Cc1[nH]c2c(C(=O)N3C[C@H](C(=O)O)[C@@H](C4CC4)C3)cccc2c1C.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-(2,3-dimethyl-1H-indole-7-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CZYHLPXFWLOJBW-CVEARBPZSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-10-11(2)20-17-13(10)4-3-5-14(17)18(22)21-8-15(12-6-7-12)16(9-21)19(23)24/h3-5,12,15-16,20H,6-9H2,1-2H3,(H,23,24)/t15-,16+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-(2,3-dimethyl-1H-indole-7-carbonyl)pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-(2,3-dimethyl-1H-indole-7-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 326.40 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-(2,3-dimethyl-1H-indole-7-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120978142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).