dimethyl (Z)-2-[1-(benzenesulfonyl)indol-2-yl]-3-(1-methylpyrrol-2-yl)but-2-enedioate

C25H22N2O6S — CID 10600714

IUPACdimethyl (Z)-2-[1-(benzenesulfonyl)indol-2-yl]-3-(1-methylpyrrol-2-yl)but-2-enedioate
SMILESCOC(=O)/C(=C(\C(=O)OC)c1cc2ccccc2n1S(=O)(=O)c1ccccc1)c1cccn1C
InChIInChI=1S/C25H22N2O6S/c1-26-15-9-14-20(26)22(24(28)32-2)23(25(29)33-3)21-16-17-10-7-8-13-19(17)27(21)34(30,31)18-11-5-4-6-12-18/h4-16H,1-3H3/b23-22-
InChIKeyZAABBDZHDKABBF-FCQUAONHSA-N
MW478.53 g/mol
LogP3.47
Rot. Bonds6

About dimethyl (Z)-2-[1-(benzenesulfonyl)indol-2-yl]-3-(1-methylpyrrol-2-yl)but-2-enedioate

dimethyl (Z)-2-[1-(benzenesulfonyl)indol-2-yl]-3-(1-methylpyrrol-2-yl)but-2-enedioate (PubChem CID 10600714) has the molecular formula C25H22N2O6S and a molecular weight of 478.53 g/mol. Its IUPAC name is dimethyl (Z)-2-[1-(benzenesulfonyl)indol-2-yl]-3-(1-methylpyrrol-2-yl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-[1-(benzenesulfonyl)indol-2-yl]-3-(1-methylpyrrol-2-yl)but-2-enedioate
PubChem CID10600714
Molecular FormulaC25H22N2O6S
Molecular Weight478.53 g/mol
Exact Mass478.12
IUPAC Namedimethyl (Z)-2-[1-(benzenesulfonyl)indol-2-yl]-3-(1-methylpyrrol-2-yl)but-2-enedioate
SMILESCOC(=O)/C(=C(\C(=O)OC)c1cc2ccccc2n1S(=O)(=O)c1ccccc1)c1cccn1C
InChIInChI=1S/C25H22N2O6S/c1-26-15-9-14-20(26)22(24(28)32-2)23(25(29)33-3)21-16-17-10-7-8-13-19(17)27(21)34(30,31)18-11-5-4-6-12-18/h4-16H,1-3H3/b23-22-
InChIKeyZAABBDZHDKABBF-FCQUAONHSA-N
XLogP3.47
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-[1-(benzenesulfonyl)indol-2-yl]-3-(1-methylpyrrol-2-yl)but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-[1-(benzenesulfonyl)indol-2-yl]-3-(1-methylpyrrol-2-yl)but-2-enedioate (CID 10600714) is dimethyl (Z)-2-[1-(benzenesulfonyl)indol-2-yl]-3-(1-methylpyrrol-2-yl)but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-[1-(benzenesulfonyl)indol-2-yl]-3-(1-methylpyrrol-2-yl)but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-[1-(benzenesulfonyl)indol-2-yl]-3-(1-methylpyrrol-2-yl)but-2-enedioate is COC(=O)/C(=C(\C(=O)OC)c1cc2ccccc2n1S(=O)(=O)c1ccccc1)c1cccn1C.
What is the InChIKey of dimethyl (Z)-2-[1-(benzenesulfonyl)indol-2-yl]-3-(1-methylpyrrol-2-yl)but-2-enedioate?
The InChIKey is ZAABBDZHDKABBF-FCQUAONHSA-N. The full InChI is InChI=1S/C25H22N2O6S/c1-26-15-9-14-20(26)22(24(28)32-2)23(25(29)33-3)21-16-17-10-7-8-13-19(17)27(21)34(30,31)18-11-5-4-6-12-18/h4-16H,1-3H3/b23-22-.
What are the key properties of dimethyl (Z)-2-[1-(benzenesulfonyl)indol-2-yl]-3-(1-methylpyrrol-2-yl)but-2-enedioate?
dimethyl (Z)-2-[1-(benzenesulfonyl)indol-2-yl]-3-(1-methylpyrrol-2-yl)but-2-enedioate has a molecular weight of 478.53 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-[1-(benzenesulfonyl)indol-2-yl]-3-(1-methylpyrrol-2-yl)but-2-enedioate is sourced from PubChem (CID 10600714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).