methyl 1-(benzenesulfonyl)-3-[4-(1,3-dithian-2-yl)phenyl]indole-2-carboxylate

C26H23NO4S3 — CID 139640899

IUPACmethyl 1-(benzenesulfonyl)-3-[4-(1,3-dithian-2-yl)phenyl]indole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C3SCCCS3)cc2)c2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H23NO4S3/c1-31-25(28)24-23(18-12-14-19(15-13-18)26-32-16-7-17-33-26)21-10-5-6-11-22(21)27(24)34(29,30)20-8-3-2-4-9-20/h2-6,8-15,26H,7,16-17H2,1H3
InChIKeyIEBUOEVNPPYESU-UHFFFAOYSA-N
MW509.67 g/mol
LogP6.20
Rot. Bonds5

About methyl 1-(benzenesulfonyl)-3-[4-(1,3-dithian-2-yl)phenyl]indole-2-carboxylate

methyl 1-(benzenesulfonyl)-3-[4-(1,3-dithian-2-yl)phenyl]indole-2-carboxylate (PubChem CID 139640899) has the molecular formula C26H23NO4S3 and a molecular weight of 509.67 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-3-[4-(1,3-dithian-2-yl)phenyl]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-3-[4-(1,3-dithian-2-yl)phenyl]indole-2-carboxylate
PubChem CID139640899
Molecular FormulaC26H23NO4S3
Molecular Weight509.67 g/mol
Exact Mass509.08
IUPAC Namemethyl 1-(benzenesulfonyl)-3-[4-(1,3-dithian-2-yl)phenyl]indole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C3SCCCS3)cc2)c2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H23NO4S3/c1-31-25(28)24-23(18-12-14-19(15-13-18)26-32-16-7-17-33-26)21-10-5-6-11-22(21)27(24)34(29,30)20-8-3-2-4-9-20/h2-6,8-15,26H,7,16-17H2,1H3
InChIKeyIEBUOEVNPPYESU-UHFFFAOYSA-N
XLogP6.20
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.67
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-3-[4-(1,3-dithian-2-yl)phenyl]indole-2-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-3-[4-(1,3-dithian-2-yl)phenyl]indole-2-carboxylate (CID 139640899) is methyl 1-(benzenesulfonyl)-3-[4-(1,3-dithian-2-yl)phenyl]indole-2-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-3-[4-(1,3-dithian-2-yl)phenyl]indole-2-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-3-[4-(1,3-dithian-2-yl)phenyl]indole-2-carboxylate is COC(=O)c1c(-c2ccc(C3SCCCS3)cc2)c2ccccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 1-(benzenesulfonyl)-3-[4-(1,3-dithian-2-yl)phenyl]indole-2-carboxylate?
The InChIKey is IEBUOEVNPPYESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4S3/c1-31-25(28)24-23(18-12-14-19(15-13-18)26-32-16-7-17-33-26)21-10-5-6-11-22(21)27(24)34(29,30)20-8-3-2-4-9-20/h2-6,8-15,26H,7,16-17H2,1H3.
What are the key properties of methyl 1-(benzenesulfonyl)-3-[4-(1,3-dithian-2-yl)phenyl]indole-2-carboxylate?
methyl 1-(benzenesulfonyl)-3-[4-(1,3-dithian-2-yl)phenyl]indole-2-carboxylate has a molecular weight of 509.67 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-3-[4-(1,3-dithian-2-yl)phenyl]indole-2-carboxylate is sourced from PubChem (CID 139640899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).