methyl 2-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole-3-carboxylate

C23H19NO5S2 — CID 102397744

IUPACmethyl 2-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole-3-carboxylate
SMILESCOC(=O)c1c(CS(=O)c2ccccc2)n(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C23H19NO5S2/c1-29-23(25)22-19-14-8-9-15-20(19)24(31(27,28)18-12-6-3-7-13-18)21(22)16-30(26)17-10-4-2-5-11-17/h2-15H,16H2,1H3
InChIKeyYQHPKBVHWYXTPK-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.97
Rot. Bonds6

About methyl 2-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole-3-carboxylate

methyl 2-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole-3-carboxylate (PubChem CID 102397744) has the molecular formula C23H19NO5S2 and a molecular weight of 453.54 g/mol. Its IUPAC name is methyl 2-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole-3-carboxylate
PubChem CID102397744
Molecular FormulaC23H19NO5S2
Molecular Weight453.54 g/mol
Exact Mass453.07
IUPAC Namemethyl 2-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole-3-carboxylate
SMILESCOC(=O)c1c(CS(=O)c2ccccc2)n(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C23H19NO5S2/c1-29-23(25)22-19-14-8-9-15-20(19)24(31(27,28)18-12-6-3-7-13-18)21(22)16-30(26)17-10-4-2-5-11-17/h2-15H,16H2,1H3
InChIKeyYQHPKBVHWYXTPK-UHFFFAOYSA-N
XLogP3.97
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(benzenesulfonyl)-2-(1-methylimidazole-2-carbonyl)indole-3-carboxylate
CID 59030364
methyl 1-(benzenesulfonyl)-2-[hydroxy(pyridin-2-yl)methyl]indole-3-carboxylate
CID 59030368
methyl 1-(benzenesulfonyl)-2-(1-methylbenzimidazole-2-carbonyl)indole-3-carboxylate
CID 59030358
methyl (E)-3-[1-(benzenesulfonyl)-2-benzylindol-3-yl]prop-2-enoate
CID 102479855
1-(benzenesulfonyl)-3-bromo-2-(methoxymethyl)indole
CID 67280780
3-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole
CID 86057448
methyl 1-methyl-2-propylindole-3-carboxylate
CID 102080307
1-(benzenesulfonyl)-2,3-bis(chloromethyl)indole
CID 10428188
methyl 2-[3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylindol-2-yl]acetate
CID 134933724
methyl 7-(2-chloroethylsulfinyl)pyrido[1,2-a]indole-10-carboxylate
CID 66667495
methyl 1-(4-bromophenyl)sulfonyl-3-iodoindole-2-carboxylate
CID 1487724
methyl 5-(4-methylphenyl)sulfonyl-1-(2,4,6-trimethylphenyl)pyrido[4,3-b]indole-3-carboxylate
CID 44631751

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole-3-carboxylate?
The IUPAC name of methyl 2-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole-3-carboxylate (CID 102397744) is methyl 2-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole-3-carboxylate.
What is the SMILES notation for methyl 2-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole-3-carboxylate?
The canonical SMILES for methyl 2-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole-3-carboxylate is COC(=O)c1c(CS(=O)c2ccccc2)n(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of methyl 2-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole-3-carboxylate?
The InChIKey is YQHPKBVHWYXTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO5S2/c1-29-23(25)22-19-14-8-9-15-20(19)24(31(27,28)18-12-6-3-7-13-18)21(22)16-30(26)17-10-4-2-5-11-17/h2-15H,16H2,1H3.
What are the key properties of methyl 2-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole-3-carboxylate?
methyl 2-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole-3-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole-3-carboxylate is sourced from PubChem (CID 102397744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).