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

C19H17ClN2O4S — CID 71765952

IUPAC6-chloro-5-[4-(1-methylsulfonylazetidin-2-yl)phenyl]-1H-indole-3-carboxylic acid
SMILESCS(=O)(=O)N1CCC1c1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cc1
InChIInChI=1S/C19H17ClN2O4S/c1-27(25,26)22-7-6-18(22)12-4-2-11(3-5-12)13-8-14-15(19(23)24)10-21-17(14)9-16(13)20/h2-5,8-10,18,21H,6-7H2,1H3,(H,23,24)
InChIKeyBYVGXWXQSUMVRV-UHFFFAOYSA-N
MW404.88 g/mol
LogP3.89
Rot. Bonds4

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

6-chloro-5-[4-(1-methylsulfonylazetidin-2-yl)phenyl]-1H-indole-3-carboxylic acid (PubChem CID 71765952) has the molecular formula C19H17ClN2O4S and a molecular weight of 404.88 g/mol. Its IUPAC name is 6-chloro-5-[4-(1-methylsulfonylazetidin-2-yl)phenyl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-[4-(1-methylsulfonylazetidin-2-yl)phenyl]-1H-indole-3-carboxylic acid
PubChem CID71765952
Molecular FormulaC19H17ClN2O4S
Molecular Weight404.88 g/mol
Exact Mass404.06
IUPAC Name6-chloro-5-[4-(1-methylsulfonylazetidin-2-yl)phenyl]-1H-indole-3-carboxylic acid
SMILESCS(=O)(=O)N1CCC1c1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cc1
InChIInChI=1S/C19H17ClN2O4S/c1-27(25,26)22-7-6-18(22)12-4-2-11(3-5-12)13-8-14-15(19(23)24)10-21-17(14)9-16(13)20/h2-5,8-10,18,21H,6-7H2,1H3,(H,23,24)
InChIKeyBYVGXWXQSUMVRV-UHFFFAOYSA-N
XLogP3.89
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.89
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-(1-methylsulfonylazetidin-2-yl)phenyl]-1H-indole-3-carboxylic acid?
The IUPAC name of 6-chloro-5-[4-(1-methylsulfonylazetidin-2-yl)phenyl]-1H-indole-3-carboxylic acid (CID 71765952) is 6-chloro-5-[4-(1-methylsulfonylazetidin-2-yl)phenyl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 6-chloro-5-[4-(1-methylsulfonylazetidin-2-yl)phenyl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 6-chloro-5-[4-(1-methylsulfonylazetidin-2-yl)phenyl]-1H-indole-3-carboxylic acid is CS(=O)(=O)N1CCC1c1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cc1.
What is the InChIKey of 6-chloro-5-[4-(1-methylsulfonylazetidin-2-yl)phenyl]-1H-indole-3-carboxylic acid?
The InChIKey is BYVGXWXQSUMVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4S/c1-27(25,26)22-7-6-18(22)12-4-2-11(3-5-12)13-8-14-15(19(23)24)10-21-17(14)9-16(13)20/h2-5,8-10,18,21H,6-7H2,1H3,(H,23,24).
What are the key properties of 6-chloro-5-[4-(1-methylsulfonylazetidin-2-yl)phenyl]-1H-indole-3-carboxylic acid?
6-chloro-5-[4-(1-methylsulfonylazetidin-2-yl)phenyl]-1H-indole-3-carboxylic acid has a molecular weight of 404.88 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[4-(1-methylsulfonylazetidin-2-yl)phenyl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 71765952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).