1'-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one

C29H22ClNO5 — CID 129060764

IUPAC1'-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
SMILESCc1oc(-c2ccc(Cl)cc2)cc1CN1C(=O)C2(COc3cc4c(cc32)OCCO4)c2ccccc21
InChIInChI=1S/C29H22ClNO5/c1-17-19(12-24(36-17)18-6-8-20(30)9-7-18)15-31-23-5-3-2-4-21(23)29(28(31)32)16-35-25-14-27-26(13-22(25)29)33-10-11-34-27/h2-9,12-14H,10-11,15-16H2,1H3
InChIKeyLITGDGDDAHBNED-UHFFFAOYSA-N
MW499.95 g/mol
LogP5.90
Rot. Bonds3

About 1'-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one

1'-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one (PubChem CID 129060764) has the molecular formula C29H22ClNO5 and a molecular weight of 499.95 g/mol. Its IUPAC name is 1'-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
PubChem CID129060764
Molecular FormulaC29H22ClNO5
Molecular Weight499.95 g/mol
Exact Mass499.12
IUPAC Name1'-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
SMILESCc1oc(-c2ccc(Cl)cc2)cc1CN1C(=O)C2(COc3cc4c(cc32)OCCO4)c2ccccc21
InChIInChI=1S/C29H22ClNO5/c1-17-19(12-24(36-17)18-6-8-20(30)9-7-18)15-31-23-5-3-2-4-21(23)29(28(31)32)16-35-25-14-27-26(13-22(25)29)33-10-11-34-27/h2-9,12-14H,10-11,15-16H2,1H3
InChIKeyLITGDGDDAHBNED-UHFFFAOYSA-N
XLogP5.90
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.95
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1'-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one?
The IUPAC name of 1'-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one (CID 129060764) is 1'-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one.
What is the SMILES notation for 1'-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one?
The canonical SMILES for 1'-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one is Cc1oc(-c2ccc(Cl)cc2)cc1CN1C(=O)C2(COc3cc4c(cc32)OCCO4)c2ccccc21.
What is the InChIKey of 1'-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one?
The InChIKey is LITGDGDDAHBNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClNO5/c1-17-19(12-24(36-17)18-6-8-20(30)9-7-18)15-31-23-5-3-2-4-21(23)29(28(31)32)16-35-25-14-27-26(13-22(25)29)33-10-11-34-27/h2-9,12-14H,10-11,15-16H2,1H3.
What are the key properties of 1'-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one?
1'-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one has a molecular weight of 499.95 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one is sourced from PubChem (CID 129060764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).