1-(4-chlorosulfonylphenyl)-2-(phenylmethoxymethyl)indole-3-carboxylic acid

C23H18ClNO5S — CID 171347662

IUPAC1-(4-chlorosulfonylphenyl)-2-(phenylmethoxymethyl)indole-3-carboxylic acid
SMILESO=C(O)c1c(COCc2ccccc2)n(-c2ccc(S(=O)(=O)Cl)cc2)c2ccccc12
InChIInChI=1S/C23H18ClNO5S/c24-31(28,29)18-12-10-17(11-13-18)25-20-9-5-4-8-19(20)22(23(26)27)21(25)15-30-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,26,27)
InChIKeyJKTDHXQZJKVOCT-UHFFFAOYSA-N
MW455.92 g/mol
LogP4.97
Rot. Bonds7

About 1-(4-chlorosulfonylphenyl)-2-(phenylmethoxymethyl)indole-3-carboxylic acid

1-(4-chlorosulfonylphenyl)-2-(phenylmethoxymethyl)indole-3-carboxylic acid (PubChem CID 171347662) has the molecular formula C23H18ClNO5S and a molecular weight of 455.92 g/mol. Its IUPAC name is 1-(4-chlorosulfonylphenyl)-2-(phenylmethoxymethyl)indole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-chlorosulfonylphenyl)-2-(phenylmethoxymethyl)indole-3-carboxylic acid
PubChem CID171347662
Molecular FormulaC23H18ClNO5S
Molecular Weight455.92 g/mol
Exact Mass455.06
IUPAC Name1-(4-chlorosulfonylphenyl)-2-(phenylmethoxymethyl)indole-3-carboxylic acid
SMILESO=C(O)c1c(COCc2ccccc2)n(-c2ccc(S(=O)(=O)Cl)cc2)c2ccccc12
InChIInChI=1S/C23H18ClNO5S/c24-31(28,29)18-12-10-17(11-13-18)25-20-9-5-4-8-19(20)22(23(26)27)21(25)15-30-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,26,27)
InChIKeyJKTDHXQZJKVOCT-UHFFFAOYSA-N
XLogP4.97
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorosulfonylphenyl)-2-(phenylmethoxymethyl)indole-3-carboxylic acid?
The IUPAC name of 1-(4-chlorosulfonylphenyl)-2-(phenylmethoxymethyl)indole-3-carboxylic acid (CID 171347662) is 1-(4-chlorosulfonylphenyl)-2-(phenylmethoxymethyl)indole-3-carboxylic acid.
What is the SMILES notation for 1-(4-chlorosulfonylphenyl)-2-(phenylmethoxymethyl)indole-3-carboxylic acid?
The canonical SMILES for 1-(4-chlorosulfonylphenyl)-2-(phenylmethoxymethyl)indole-3-carboxylic acid is O=C(O)c1c(COCc2ccccc2)n(-c2ccc(S(=O)(=O)Cl)cc2)c2ccccc12.
What is the InChIKey of 1-(4-chlorosulfonylphenyl)-2-(phenylmethoxymethyl)indole-3-carboxylic acid?
The InChIKey is JKTDHXQZJKVOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO5S/c24-31(28,29)18-12-10-17(11-13-18)25-20-9-5-4-8-19(20)22(23(26)27)21(25)15-30-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,26,27).
What are the key properties of 1-(4-chlorosulfonylphenyl)-2-(phenylmethoxymethyl)indole-3-carboxylic acid?
1-(4-chlorosulfonylphenyl)-2-(phenylmethoxymethyl)indole-3-carboxylic acid has a molecular weight of 455.92 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorosulfonylphenyl)-2-(phenylmethoxymethyl)indole-3-carboxylic acid is sourced from PubChem (CID 171347662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).