methyl 1-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-2-carboxylate

C22H22N2O5S — CID 56548430

IUPACmethyl 1-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-2-carboxylate
SMILESCOC(=O)C1Cc2ccccc2N1C(=O)/C=C/c1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C22H22N2O5S/c1-29-22(26)20-15-17-5-2-3-6-19(17)24(20)21(25)12-9-16-7-10-18(11-8-16)23-13-4-14-30(23,27)28/h2-3,5-12,20H,4,13-15H2,1H3/b12-9+
InChIKeyJBANDLMZBWZMAV-FMIVXFBMSA-N
MW426.49 g/mol
LogP2.37
Rot. Bonds4

About methyl 1-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-2-carboxylate

methyl 1-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-2-carboxylate (PubChem CID 56548430) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is methyl 1-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-2-carboxylate
PubChem CID56548430
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Namemethyl 1-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-2-carboxylate
SMILESCOC(=O)C1Cc2ccccc2N1C(=O)/C=C/c1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C22H22N2O5S/c1-29-22(26)20-15-17-5-2-3-6-19(17)24(20)21(25)12-9-16-7-10-18(11-8-16)23-13-4-14-30(23,27)28/h2-3,5-12,20H,4,13-15H2,1H3/b12-9+
InChIKeyJBANDLMZBWZMAV-FMIVXFBMSA-N
XLogP2.37
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.37
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 1-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-2-carboxylate?
The IUPAC name of methyl 1-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-2-carboxylate (CID 56548430) is methyl 1-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-2-carboxylate.
What is the SMILES notation for methyl 1-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-2-carboxylate?
The canonical SMILES for methyl 1-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-2-carboxylate is COC(=O)C1Cc2ccccc2N1C(=O)/C=C/c1ccc(N2CCCS2(=O)=O)cc1.
What is the InChIKey of methyl 1-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-2-carboxylate?
The InChIKey is JBANDLMZBWZMAV-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-29-22(26)20-15-17-5-2-3-6-19(17)24(20)21(25)12-9-16-7-10-18(11-8-16)23-13-4-14-30(23,27)28/h2-3,5-12,20H,4,13-15H2,1H3/b12-9+.
What are the key properties of methyl 1-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-2-carboxylate?
methyl 1-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-2-carboxylate has a molecular weight of 426.49 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 56548430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).