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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Related Compounds

1-[4-chloro-1-(oxolan-2-ylmethyl)indol-3-yl]-2,2,2-trifluoroethanone;ethane
CID 145106764
4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide
CID 121393434
4-chloro-N-[[(1S)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]indole-3-carboxamide
CID 121393457
4-chloro-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide
CID 121393420
1-[4-chloro-1-[(4-methylmorpholin-2-yl)methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one
CID 147183713
2-chloro-6-(oxolan-2-ylmethylsulfanyl)benzoic acid
CID 106495918
2-[4-chloro-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836668
1-(oxan-2-ylmethyl)-2,4-dioxopyrimidine-5-carboxylic acid
CID 79875071
1-(oxolan-2-ylmethyl)indole-5-carboxylic acid
CID 63749653
1-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]indole-3-carboxamide
CID 143503064
[5-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 67269806
methyl 1-oxo-2-(oxolan-2-ylmethyl)isoquinoline-4-carboxylate
CID 177224111

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).