methyl (Z)-3-[1-(benzenesulfonyl)-4-bromoindol-2-yl]but-2-enoate

C19H16BrNO4S — CID 69221033

IUPACmethyl (Z)-3-[1-(benzenesulfonyl)-4-bromoindol-2-yl]but-2-enoate
SMILESCOC(=O)/C=C(/C)c1cc2c(Br)cccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H16BrNO4S/c1-13(11-19(22)25-2)18-12-15-16(20)9-6-10-17(15)21(18)26(23,24)14-7-4-3-5-8-14/h3-12H,1-2H3/b13-11-
InChIKeyGWVPGUMLJMFAQX-QBFSEMIESA-N
MW434.31 g/mol
LogP4.22
Rot. Bonds4

About methyl (Z)-3-[1-(benzenesulfonyl)-4-bromoindol-2-yl]but-2-enoate

methyl (Z)-3-[1-(benzenesulfonyl)-4-bromoindol-2-yl]but-2-enoate (PubChem CID 69221033) has the molecular formula C19H16BrNO4S and a molecular weight of 434.31 g/mol. Its IUPAC name is methyl (Z)-3-[1-(benzenesulfonyl)-4-bromoindol-2-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[1-(benzenesulfonyl)-4-bromoindol-2-yl]but-2-enoate
PubChem CID69221033
Molecular FormulaC19H16BrNO4S
Molecular Weight434.31 g/mol
Exact Mass433.00
IUPAC Namemethyl (Z)-3-[1-(benzenesulfonyl)-4-bromoindol-2-yl]but-2-enoate
SMILESCOC(=O)/C=C(/C)c1cc2c(Br)cccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H16BrNO4S/c1-13(11-19(22)25-2)18-12-15-16(20)9-6-10-17(15)21(18)26(23,24)14-7-4-3-5-8-14/h3-12H,1-2H3/b13-11-
InChIKeyGWVPGUMLJMFAQX-QBFSEMIESA-N
XLogP4.22
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.31
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl (Z)-3-[1-(benzenesulfonyl)-4-bromoindol-2-yl]but-2-enoate?
The IUPAC name of methyl (Z)-3-[1-(benzenesulfonyl)-4-bromoindol-2-yl]but-2-enoate (CID 69221033) is methyl (Z)-3-[1-(benzenesulfonyl)-4-bromoindol-2-yl]but-2-enoate.
What is the SMILES notation for methyl (Z)-3-[1-(benzenesulfonyl)-4-bromoindol-2-yl]but-2-enoate?
The canonical SMILES for methyl (Z)-3-[1-(benzenesulfonyl)-4-bromoindol-2-yl]but-2-enoate is COC(=O)/C=C(/C)c1cc2c(Br)cccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (Z)-3-[1-(benzenesulfonyl)-4-bromoindol-2-yl]but-2-enoate?
The InChIKey is GWVPGUMLJMFAQX-QBFSEMIESA-N. The full InChI is InChI=1S/C19H16BrNO4S/c1-13(11-19(22)25-2)18-12-15-16(20)9-6-10-17(15)21(18)26(23,24)14-7-4-3-5-8-14/h3-12H,1-2H3/b13-11-.
What are the key properties of methyl (Z)-3-[1-(benzenesulfonyl)-4-bromoindol-2-yl]but-2-enoate?
methyl (Z)-3-[1-(benzenesulfonyl)-4-bromoindol-2-yl]but-2-enoate has a molecular weight of 434.31 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[1-(benzenesulfonyl)-4-bromoindol-2-yl]but-2-enoate is sourced from PubChem (CID 69221033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).