methyl 1-[(4-chlorophenyl)methyl]-5-methylsulfonylindole-2-carboxylate

C18H16ClNO4S — CID 10068193

IUPACmethyl 1-[(4-chlorophenyl)methyl]-5-methylsulfonylindole-2-carboxylate
SMILESCOC(=O)c1cc2cc(S(C)(=O)=O)ccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClNO4S/c1-24-18(21)17-10-13-9-15(25(2,22)23)7-8-16(13)20(17)11-12-3-5-14(19)6-4-12/h3-10H,11H2,1-2H3
InChIKeyUBZBOEWMQPWUKB-UHFFFAOYSA-N
MW377.85 g/mol
LogP3.53
Rot. Bonds4

About methyl 1-[(4-chlorophenyl)methyl]-5-methylsulfonylindole-2-carboxylate

methyl 1-[(4-chlorophenyl)methyl]-5-methylsulfonylindole-2-carboxylate (PubChem CID 10068193) has the molecular formula C18H16ClNO4S and a molecular weight of 377.85 g/mol. Its IUPAC name is methyl 1-[(4-chlorophenyl)methyl]-5-methylsulfonylindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-chlorophenyl)methyl]-5-methylsulfonylindole-2-carboxylate
PubChem CID10068193
Molecular FormulaC18H16ClNO4S
Molecular Weight377.85 g/mol
Exact Mass377.05
IUPAC Namemethyl 1-[(4-chlorophenyl)methyl]-5-methylsulfonylindole-2-carboxylate
SMILESCOC(=O)c1cc2cc(S(C)(=O)=O)ccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClNO4S/c1-24-18(21)17-10-13-9-15(25(2,22)23)7-8-16(13)20(17)11-12-3-5-14(19)6-4-12/h3-10H,11H2,1-2H3
InChIKeyUBZBOEWMQPWUKB-UHFFFAOYSA-N
XLogP3.53
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-chlorophenyl)methyl]-5-methylsulfonylindole-2-carboxylate?
The IUPAC name of methyl 1-[(4-chlorophenyl)methyl]-5-methylsulfonylindole-2-carboxylate (CID 10068193) is methyl 1-[(4-chlorophenyl)methyl]-5-methylsulfonylindole-2-carboxylate.
What is the SMILES notation for methyl 1-[(4-chlorophenyl)methyl]-5-methylsulfonylindole-2-carboxylate?
The canonical SMILES for methyl 1-[(4-chlorophenyl)methyl]-5-methylsulfonylindole-2-carboxylate is COC(=O)c1cc2cc(S(C)(=O)=O)ccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of methyl 1-[(4-chlorophenyl)methyl]-5-methylsulfonylindole-2-carboxylate?
The InChIKey is UBZBOEWMQPWUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO4S/c1-24-18(21)17-10-13-9-15(25(2,22)23)7-8-16(13)20(17)11-12-3-5-14(19)6-4-12/h3-10H,11H2,1-2H3.
What are the key properties of methyl 1-[(4-chlorophenyl)methyl]-5-methylsulfonylindole-2-carboxylate?
methyl 1-[(4-chlorophenyl)methyl]-5-methylsulfonylindole-2-carboxylate has a molecular weight of 377.85 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-chlorophenyl)methyl]-5-methylsulfonylindole-2-carboxylate is sourced from PubChem (CID 10068193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).