1-[4-(1H-indol-3-yl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid

C18H22N2O3 — CID 119256041

IUPAC1-[4-(1H-indol-3-yl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)CCCc2c[nH]c3ccccc23)C1
InChIInChI=1S/C18H22N2O3/c1-18(17(22)23)9-10-20(12-18)16(21)8-4-5-13-11-19-15-7-3-2-6-14(13)15/h2-3,6-7,11,19H,4-5,8-10,12H2,1H3,(H,22,23)
InChIKeyJZBBMUZWQVRIKB-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.81
Rot. Bonds5

About 1-[4-(1H-indol-3-yl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[4-(1H-indol-3-yl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 119256041) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 1-[4-(1H-indol-3-yl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(1H-indol-3-yl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID119256041
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name1-[4-(1H-indol-3-yl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)CCCc2c[nH]c3ccccc23)C1
InChIInChI=1S/C18H22N2O3/c1-18(17(22)23)9-10-20(12-18)16(21)8-4-5-13-11-19-15-7-3-2-6-14(13)15/h2-3,6-7,11,19H,4-5,8-10,12H2,1H3,(H,22,23)
InChIKeyJZBBMUZWQVRIKB-UHFFFAOYSA-N
XLogP2.81
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 97017421
4-(1H-indol-3-yl)-1-pyrrolidin-1-ylbutan-1-one
CID 18108564
4-(1H-indol-3-yl)-1-morpholin-4-ylbutan-1-one
CID 645040
1-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 163318056
1-(1H-indol-3-ylmethyl)-4-methylpiperidine-4-carboxylic acid
CID 65065153
9-[4-(1H-indol-3-yl)butanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 56757453
1-(2,2-dimethylmorpholin-4-yl)-3-(1H-indol-3-yl)propan-1-one
CID 35017812
1-(4-anilinopiperidin-1-yl)-4-(1H-indol-3-yl)butan-1-one
CID 47051691
4-(1H-indol-3-yl)-1-(3-methoxypyrrolidin-1-yl)butan-1-one
CID 103536932
1-[(3S)-3-aminopyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 94075010
(3S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124687229
3-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 120529395

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-indol-3-yl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-(1H-indol-3-yl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 119256041) is 1-[4-(1H-indol-3-yl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(1H-indol-3-yl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(1H-indol-3-yl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)CCCc2c[nH]c3ccccc23)C1.
What is the InChIKey of 1-[4-(1H-indol-3-yl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is JZBBMUZWQVRIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-18(17(22)23)9-10-20(12-18)16(21)8-4-5-13-11-19-15-7-3-2-6-14(13)15/h2-3,6-7,11,19H,4-5,8-10,12H2,1H3,(H,22,23).
What are the key properties of 1-[4-(1H-indol-3-yl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[4-(1H-indol-3-yl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 314.38 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-indol-3-yl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119256041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).