methyl 3-[(4-methylphenyl)sulfonylmethyl]-1H-indole-6-carboxylate

C18H17NO4S — CID 146164616

IUPACmethyl 3-[(4-methylphenyl)sulfonylmethyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(CS(=O)(=O)c3ccc(C)cc3)c[nH]c2c1
InChIInChI=1S/C18H17NO4S/c1-12-3-6-15(7-4-12)24(21,22)11-14-10-19-17-9-13(18(20)23-2)5-8-16(14)17/h3-10,19H,11H2,1-2H3
InChIKeyAKSVZPPFBRAKRQ-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.24
Rot. Bonds4

About methyl 3-[(4-methylphenyl)sulfonylmethyl]-1H-indole-6-carboxylate

methyl 3-[(4-methylphenyl)sulfonylmethyl]-1H-indole-6-carboxylate (PubChem CID 146164616) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is methyl 3-[(4-methylphenyl)sulfonylmethyl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-methylphenyl)sulfonylmethyl]-1H-indole-6-carboxylate
PubChem CID146164616
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Namemethyl 3-[(4-methylphenyl)sulfonylmethyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(CS(=O)(=O)c3ccc(C)cc3)c[nH]c2c1
InChIInChI=1S/C18H17NO4S/c1-12-3-6-15(7-4-12)24(21,22)11-14-10-19-17-9-13(18(20)23-2)5-8-16(14)17/h3-10,19H,11H2,1-2H3
InChIKeyAKSVZPPFBRAKRQ-UHFFFAOYSA-N
XLogP3.24
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methylphenyl)sulfonylmethyl]-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-[(4-methylphenyl)sulfonylmethyl]-1H-indole-6-carboxylate (CID 146164616) is methyl 3-[(4-methylphenyl)sulfonylmethyl]-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-[(4-methylphenyl)sulfonylmethyl]-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-[(4-methylphenyl)sulfonylmethyl]-1H-indole-6-carboxylate is COC(=O)c1ccc2c(CS(=O)(=O)c3ccc(C)cc3)c[nH]c2c1.
What is the InChIKey of methyl 3-[(4-methylphenyl)sulfonylmethyl]-1H-indole-6-carboxylate?
The InChIKey is AKSVZPPFBRAKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-12-3-6-15(7-4-12)24(21,22)11-14-10-19-17-9-13(18(20)23-2)5-8-16(14)17/h3-10,19H,11H2,1-2H3.
What are the key properties of methyl 3-[(4-methylphenyl)sulfonylmethyl]-1H-indole-6-carboxylate?
methyl 3-[(4-methylphenyl)sulfonylmethyl]-1H-indole-6-carboxylate has a molecular weight of 343.40 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methylphenyl)sulfonylmethyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 146164616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).