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

C19H16ClNO4 — CID 71766095

IUPAC6-chloro-5-[4-[3-(hydroxymethyl)oxetan-3-yl]phenyl]-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(CO)COC4)cc3)cc12
InChIInChI=1S/C19H16ClNO4/c20-16-6-17-14(15(7-21-17)18(23)24)5-13(16)11-1-3-12(4-2-11)19(8-22)9-25-10-19/h1-7,21-22H,8-10H2,(H,23,24)
InChIKeyBAOSCKJYYGSTGB-UHFFFAOYSA-N
MW357.79 g/mol
LogP3.45
Rot. Bonds4

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

6-chloro-5-[4-[3-(hydroxymethyl)oxetan-3-yl]phenyl]-1H-indole-3-carboxylic acid (PubChem CID 71766095) has the molecular formula C19H16ClNO4 and a molecular weight of 357.79 g/mol. Its IUPAC name is 6-chloro-5-[4-[3-(hydroxymethyl)oxetan-3-yl]phenyl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-[4-[3-(hydroxymethyl)oxetan-3-yl]phenyl]-1H-indole-3-carboxylic acid
PubChem CID71766095
Molecular FormulaC19H16ClNO4
Molecular Weight357.79 g/mol
Exact Mass357.08
IUPAC Name6-chloro-5-[4-[3-(hydroxymethyl)oxetan-3-yl]phenyl]-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(CO)COC4)cc3)cc12
InChIInChI=1S/C19H16ClNO4/c20-16-6-17-14(15(7-21-17)18(23)24)5-13(16)11-1-3-12(4-2-11)19(8-22)9-25-10-19/h1-7,21-22H,8-10H2,(H,23,24)
InChIKeyBAOSCKJYYGSTGB-UHFFFAOYSA-N
XLogP3.45
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[4-[3-(hydroxymethyl)oxetan-3-yl]phenyl]-1H-indole-3-carboxylic acid?
The IUPAC name of 6-chloro-5-[4-[3-(hydroxymethyl)oxetan-3-yl]phenyl]-1H-indole-3-carboxylic acid (CID 71766095) is 6-chloro-5-[4-[3-(hydroxymethyl)oxetan-3-yl]phenyl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 6-chloro-5-[4-[3-(hydroxymethyl)oxetan-3-yl]phenyl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 6-chloro-5-[4-[3-(hydroxymethyl)oxetan-3-yl]phenyl]-1H-indole-3-carboxylic acid is O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(CO)COC4)cc3)cc12.
What is the InChIKey of 6-chloro-5-[4-[3-(hydroxymethyl)oxetan-3-yl]phenyl]-1H-indole-3-carboxylic acid?
The InChIKey is BAOSCKJYYGSTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO4/c20-16-6-17-14(15(7-21-17)18(23)24)5-13(16)11-1-3-12(4-2-11)19(8-22)9-25-10-19/h1-7,21-22H,8-10H2,(H,23,24).
What are the key properties of 6-chloro-5-[4-[3-(hydroxymethyl)oxetan-3-yl]phenyl]-1H-indole-3-carboxylic acid?
6-chloro-5-[4-[3-(hydroxymethyl)oxetan-3-yl]phenyl]-1H-indole-3-carboxylic acid has a molecular weight of 357.79 g/mol, XLogP of 3.45, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[4-[3-(hydroxymethyl)oxetan-3-yl]phenyl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 71766095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).