6-chloro-5-[4-(oxetan-2-ylmethoxy)phenyl]-1H-indole-3-carboxylic acid

C19H16ClNO4 — CID 71765799

IUPAC6-chloro-5-[4-(oxetan-2-ylmethoxy)phenyl]-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(OCC4CCO4)cc3)cc12
InChIInChI=1S/C19H16ClNO4/c20-17-8-18-15(16(9-21-18)19(22)23)7-14(17)11-1-3-12(4-2-11)25-10-13-5-6-24-13/h1-4,7-9,13,21H,5-6,10H2,(H,22,23)
InChIKeyDKFPQQPTLZDFBM-UHFFFAOYSA-N
MW357.79 g/mol
LogP4.35
Rot. Bonds5

About 6-chloro-5-[4-(oxetan-2-ylmethoxy)phenyl]-1H-indole-3-carboxylic acid

6-chloro-5-[4-(oxetan-2-ylmethoxy)phenyl]-1H-indole-3-carboxylic acid (PubChem CID 71765799) has the molecular formula C19H16ClNO4 and a molecular weight of 357.79 g/mol. Its IUPAC name is 6-chloro-5-[4-(oxetan-2-ylmethoxy)phenyl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-[4-(oxetan-2-ylmethoxy)phenyl]-1H-indole-3-carboxylic acid
PubChem CID71765799
Molecular FormulaC19H16ClNO4
Molecular Weight357.79 g/mol
Exact Mass357.08
IUPAC Name6-chloro-5-[4-(oxetan-2-ylmethoxy)phenyl]-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(OCC4CCO4)cc3)cc12
InChIInChI=1S/C19H16ClNO4/c20-17-8-18-15(16(9-21-18)19(22)23)7-14(17)11-1-3-12(4-2-11)25-10-13-5-6-24-13/h1-4,7-9,13,21H,5-6,10H2,(H,22,23)
InChIKeyDKFPQQPTLZDFBM-UHFFFAOYSA-N
XLogP4.35
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[4-(oxetan-2-ylmethoxy)phenyl]-1H-indole-3-carboxylic acid?
The IUPAC name of 6-chloro-5-[4-(oxetan-2-ylmethoxy)phenyl]-1H-indole-3-carboxylic acid (CID 71765799) is 6-chloro-5-[4-(oxetan-2-ylmethoxy)phenyl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 6-chloro-5-[4-(oxetan-2-ylmethoxy)phenyl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 6-chloro-5-[4-(oxetan-2-ylmethoxy)phenyl]-1H-indole-3-carboxylic acid is O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(OCC4CCO4)cc3)cc12.
What is the InChIKey of 6-chloro-5-[4-(oxetan-2-ylmethoxy)phenyl]-1H-indole-3-carboxylic acid?
The InChIKey is DKFPQQPTLZDFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO4/c20-17-8-18-15(16(9-21-18)19(22)23)7-14(17)11-1-3-12(4-2-11)25-10-13-5-6-24-13/h1-4,7-9,13,21H,5-6,10H2,(H,22,23).
What are the key properties of 6-chloro-5-[4-(oxetan-2-ylmethoxy)phenyl]-1H-indole-3-carboxylic acid?
6-chloro-5-[4-(oxetan-2-ylmethoxy)phenyl]-1H-indole-3-carboxylic acid has a molecular weight of 357.79 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[4-(oxetan-2-ylmethoxy)phenyl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 71765799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).