(3R,4R)-1-(1-benzylindole-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid

C24H24N2O3 — CID 120979581

IUPAC(3R,4R)-1-(1-benzylindole-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)c2cn(Cc3ccccc3)c3ccccc23)C[C@@H]1C1CC1
InChIInChI=1S/C24H24N2O3/c27-23(26-13-19(17-10-11-17)21(15-26)24(28)29)20-14-25(12-16-6-2-1-3-7-16)22-9-5-4-8-18(20)22/h1-9,14,17,19,21H,10-13,15H2,(H,28,29)/t19-,21+/m1/s1
InChIKeyYEVZVDLFQQMNHC-CTNGQTDRSA-N
MW388.47 g/mol
LogP3.87
Rot. Bonds5

About (3R,4R)-1-(1-benzylindole-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid

(3R,4R)-1-(1-benzylindole-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid (PubChem CID 120979581) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is (3R,4R)-1-(1-benzylindole-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-(1-benzylindole-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
PubChem CID120979581
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name(3R,4R)-1-(1-benzylindole-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)c2cn(Cc3ccccc3)c3ccccc23)C[C@@H]1C1CC1
InChIInChI=1S/C24H24N2O3/c27-23(26-13-19(17-10-11-17)21(15-26)24(28)29)20-14-25(12-16-6-2-1-3-7-16)22-9-5-4-8-18(20)22/h1-9,14,17,19,21H,10-13,15H2,(H,28,29)/t19-,21+/m1/s1
InChIKeyYEVZVDLFQQMNHC-CTNGQTDRSA-N
XLogP3.87
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1-benzylindol-3-yl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 30662185
(1-benzylindol-3-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 110883917
2-[1-(1-benzylindole-3-carbonyl)piperidin-4-yl]acetic acid
CID 119177873
(1-benzylindol-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 10735404
(3R,4R)-1-(1-benzyl-5-ethylpyrazole-4-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120978605
(1-benzylindol-3-yl)-(2-methylpyrrolidin-1-yl)methanone
CID 18711813
[4-(1-aminoethyl)piperidin-1-yl]-(1-benzylindol-3-yl)methanone
CID 166240989
(3R,4R)-4-cyclopropyl-1-(2-methyl-2-phenylpropanoyl)pyrrolidine-3-carboxylic acid
CID 120979366
4-[4-(1-benzylindole-3-carbonyl)piperazin-1-yl]benzamide
CID 86969115
(1-benzylindol-3-yl)-[3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 56532971
1-benzyl-N-cyclopentylindole-3-carboxamide
CID 26721989
1-[4-(1-benzylindole-3-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 55678779

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(1-benzylindole-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-(1-benzylindole-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid (CID 120979581) is (3R,4R)-1-(1-benzylindole-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-(1-benzylindole-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-(1-benzylindole-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(C(=O)c2cn(Cc3ccccc3)c3ccccc23)C[C@@H]1C1CC1.
What is the InChIKey of (3R,4R)-1-(1-benzylindole-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
The InChIKey is YEVZVDLFQQMNHC-CTNGQTDRSA-N. The full InChI is InChI=1S/C24H24N2O3/c27-23(26-13-19(17-10-11-17)21(15-26)24(28)29)20-14-25(12-16-6-2-1-3-7-16)22-9-5-4-8-18(20)22/h1-9,14,17,19,21H,10-13,15H2,(H,28,29)/t19-,21+/m1/s1.
What are the key properties of (3R,4R)-1-(1-benzylindole-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
(3R,4R)-1-(1-benzylindole-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid has a molecular weight of 388.47 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(1-benzylindole-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120979581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).