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

C21H19ClN2O4 — CID 86698588

IUPAC5-[4-[(1-acetylazetidin-3-yl)methoxy]phenyl]-6-chloro-1H-indole-3-carboxylic acid
SMILESCC(=O)N1CC(COc2ccc(-c3cc4c(C(=O)O)c[nH]c4cc3Cl)cc2)C1
InChIInChI=1S/C21H19ClN2O4/c1-12(25)24-9-13(10-24)11-28-15-4-2-14(3-5-15)16-6-17-18(21(26)27)8-23-20(17)7-19(16)22/h2-8,13,23H,9-11H2,1H3,(H,26,27)
InChIKeyGGOYJSHJZXOTQB-UHFFFAOYSA-N
MW398.85 g/mol
LogP4.04
Rot. Bonds5

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

5-[4-[(1-acetylazetidin-3-yl)methoxy]phenyl]-6-chloro-1H-indole-3-carboxylic acid (PubChem CID 86698588) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is 5-[4-[(1-acetylazetidin-3-yl)methoxy]phenyl]-6-chloro-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(1-acetylazetidin-3-yl)methoxy]phenyl]-6-chloro-1H-indole-3-carboxylic acid
PubChem CID86698588
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Name5-[4-[(1-acetylazetidin-3-yl)methoxy]phenyl]-6-chloro-1H-indole-3-carboxylic acid
SMILESCC(=O)N1CC(COc2ccc(-c3cc4c(C(=O)O)c[nH]c4cc3Cl)cc2)C1
InChIInChI=1S/C21H19ClN2O4/c1-12(25)24-9-13(10-24)11-28-15-4-2-14(3-5-15)16-6-17-18(21(26)27)8-23-20(17)7-19(16)22/h2-8,13,23H,9-11H2,1H3,(H,26,27)
InChIKeyGGOYJSHJZXOTQB-UHFFFAOYSA-N
XLogP4.04
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1-acetylazetidin-3-yl)methoxy]phenyl]-6-chloro-1H-indole-3-carboxylic acid?
The IUPAC name of 5-[4-[(1-acetylazetidin-3-yl)methoxy]phenyl]-6-chloro-1H-indole-3-carboxylic acid (CID 86698588) is 5-[4-[(1-acetylazetidin-3-yl)methoxy]phenyl]-6-chloro-1H-indole-3-carboxylic acid.
What is the SMILES notation for 5-[4-[(1-acetylazetidin-3-yl)methoxy]phenyl]-6-chloro-1H-indole-3-carboxylic acid?
The canonical SMILES for 5-[4-[(1-acetylazetidin-3-yl)methoxy]phenyl]-6-chloro-1H-indole-3-carboxylic acid is CC(=O)N1CC(COc2ccc(-c3cc4c(C(=O)O)c[nH]c4cc3Cl)cc2)C1.
What is the InChIKey of 5-[4-[(1-acetylazetidin-3-yl)methoxy]phenyl]-6-chloro-1H-indole-3-carboxylic acid?
The InChIKey is GGOYJSHJZXOTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c1-12(25)24-9-13(10-24)11-28-15-4-2-14(3-5-15)16-6-17-18(21(26)27)8-23-20(17)7-19(16)22/h2-8,13,23H,9-11H2,1H3,(H,26,27).
What are the key properties of 5-[4-[(1-acetylazetidin-3-yl)methoxy]phenyl]-6-chloro-1H-indole-3-carboxylic acid?
5-[4-[(1-acetylazetidin-3-yl)methoxy]phenyl]-6-chloro-1H-indole-3-carboxylic acid has a molecular weight of 398.85 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1-acetylazetidin-3-yl)methoxy]phenyl]-6-chloro-1H-indole-3-carboxylic acid is sourced from PubChem (CID 86698588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).