2-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]indole-1-carboxylic acid

C15H16N2O4 — CID 22104464

IUPAC2-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]indole-1-carboxylic acid
SMILESO=C(c1cc2ccccc2n1C(=O)O)N1CCCC1CO
InChIInChI=1S/C15H16N2O4/c18-9-11-5-3-7-16(11)14(19)13-8-10-4-1-2-6-12(10)17(13)15(20)21/h1-2,4,6,8,11,18H,3,5,7,9H2,(H,20,21)
InChIKeyIIEKYPFTXCPDJF-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.76
Rot. Bonds2

About 2-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]indole-1-carboxylic acid

2-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]indole-1-carboxylic acid (PubChem CID 22104464) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]indole-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]indole-1-carboxylic acid
PubChem CID22104464
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name2-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]indole-1-carboxylic acid
SMILESO=C(c1cc2ccccc2n1C(=O)O)N1CCCC1CO
InChIInChI=1S/C15H16N2O4/c18-9-11-5-3-7-16(11)14(19)13-8-10-4-1-2-6-12(10)17(13)15(20)21/h1-2,4,6,8,11,18H,3,5,7,9H2,(H,20,21)
InChIKeyIIEKYPFTXCPDJF-UHFFFAOYSA-N
XLogP1.76
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-formylpyrrolidine-1-carbonyl)indole-1-carboxylic acid
CID 22104492
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 14622137
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 79027798
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
CID 79028762
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-(indol-1-ylmethyl)-1H-pyrazol-3-yl]methanone
CID 26398742
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-iodophenyl)methanone
CID 66261712
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-4-ylmethanone
CID 97246459
(2-chloroquinolin-4-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107877398
(3,5-dibromophenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 103909408
[2-(hydroxymethyl)pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 61411316
2,3-dihydro-1H-inden-2-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 54377731
[2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(methylamino)quinolin-4-yl]methanone
CID 62173431

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]indole-1-carboxylic acid?
The IUPAC name of 2-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]indole-1-carboxylic acid (CID 22104464) is 2-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]indole-1-carboxylic acid.
What is the SMILES notation for 2-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]indole-1-carboxylic acid?
The canonical SMILES for 2-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]indole-1-carboxylic acid is O=C(c1cc2ccccc2n1C(=O)O)N1CCCC1CO.
What is the InChIKey of 2-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]indole-1-carboxylic acid?
The InChIKey is IIEKYPFTXCPDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c18-9-11-5-3-7-16(11)14(19)13-8-10-4-1-2-6-12(10)17(13)15(20)21/h1-2,4,6,8,11,18H,3,5,7,9H2,(H,20,21).
What are the key properties of 2-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]indole-1-carboxylic acid?
2-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]indole-1-carboxylic acid has a molecular weight of 288.30 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]indole-1-carboxylic acid is sourced from PubChem (CID 22104464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).