4-chloro-1-(oxolan-2-ylmethyl)indole-3-carboxylic acid

C14H14ClNO3 — CID 121393283

IUPAC4-chloro-1-(oxolan-2-ylmethyl)indole-3-carboxylic acid
SMILESO=C(O)c1cn(CC2CCCO2)c2cccc(Cl)c12
InChIInChI=1S/C14H14ClNO3/c15-11-4-1-5-12-13(11)10(14(17)18)8-16(12)7-9-3-2-6-19-9/h1,4-5,8-9H,2-3,6-7H2,(H,17,18)
InChIKeyOUFJDDGTOPLEDF-UHFFFAOYSA-N
MW279.72 g/mol
LogP3.17
Rot. Bonds3

About 4-chloro-1-(oxolan-2-ylmethyl)indole-3-carboxylic acid

4-chloro-1-(oxolan-2-ylmethyl)indole-3-carboxylic acid (PubChem CID 121393283) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is 4-chloro-1-(oxolan-2-ylmethyl)indole-3-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-(oxolan-2-ylmethyl)indole-3-carboxylic acid
PubChem CID121393283
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Name4-chloro-1-(oxolan-2-ylmethyl)indole-3-carboxylic acid
SMILESO=C(O)c1cn(CC2CCCO2)c2cccc(Cl)c12
InChIInChI=1S/C14H14ClNO3/c15-11-4-1-5-12-13(11)10(14(17)18)8-16(12)7-9-3-2-6-19-9/h1,4-5,8-9H,2-3,6-7H2,(H,17,18)
InChIKeyOUFJDDGTOPLEDF-UHFFFAOYSA-N
XLogP3.17
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(oxolan-2-ylmethyl)indole-3-carboxylic acid?
The IUPAC name of 4-chloro-1-(oxolan-2-ylmethyl)indole-3-carboxylic acid (CID 121393283) is 4-chloro-1-(oxolan-2-ylmethyl)indole-3-carboxylic acid.
What is the SMILES notation for 4-chloro-1-(oxolan-2-ylmethyl)indole-3-carboxylic acid?
The canonical SMILES for 4-chloro-1-(oxolan-2-ylmethyl)indole-3-carboxylic acid is O=C(O)c1cn(CC2CCCO2)c2cccc(Cl)c12.
What is the InChIKey of 4-chloro-1-(oxolan-2-ylmethyl)indole-3-carboxylic acid?
The InChIKey is OUFJDDGTOPLEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3/c15-11-4-1-5-12-13(11)10(14(17)18)8-16(12)7-9-3-2-6-19-9/h1,4-5,8-9H,2-3,6-7H2,(H,17,18).
What are the key properties of 4-chloro-1-(oxolan-2-ylmethyl)indole-3-carboxylic acid?
4-chloro-1-(oxolan-2-ylmethyl)indole-3-carboxylic acid has a molecular weight of 279.72 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(oxolan-2-ylmethyl)indole-3-carboxylic acid is sourced from PubChem (CID 121393283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).