1'-[(5-chlorofuran-2-yl)methyl]-4-methylidenespiro[6,7-dihydro-[1,3]dioxolo[4,5-f]indolizine-8,3'-indole]-2'-thione

C22H17ClN2O3S — CID 163418052

IUPAC1'-[(5-chlorofuran-2-yl)methyl]-4-methylidenespiro[6,7-dihydro-[1,3]dioxolo[4,5-f]indolizine-8,3'-indole]-2'-thione
SMILESC=C1C2=C(C=C3N1CCC31C(=S)N(Cc3ccc(Cl)o3)c3ccccc31)OCO2
InChIInChI=1S/C22H17ClN2O3S/c1-13-20-17(26-12-27-20)10-18-22(8-9-24(13)18)15-4-2-3-5-16(15)25(21(22)29)11-14-6-7-19(23)28-14/h2-7,10H,1,8-9,11-12H2
InChIKeyAGCLQHPKWPVSJG-UHFFFAOYSA-N
MW424.91 g/mol
LogP4.85
Rot. Bonds2

About 1'-[(5-chlorofuran-2-yl)methyl]-4-methylidenespiro[6,7-dihydro-[1,3]dioxolo[4,5-f]indolizine-8,3'-indole]-2'-thione

1'-[(5-chlorofuran-2-yl)methyl]-4-methylidenespiro[6,7-dihydro-[1,3]dioxolo[4,5-f]indolizine-8,3'-indole]-2'-thione (PubChem CID 163418052) has the molecular formula C22H17ClN2O3S and a molecular weight of 424.91 g/mol. Its IUPAC name is 1'-[(5-chlorofuran-2-yl)methyl]-4-methylidenespiro[6,7-dihydro-[1,3]dioxolo[4,5-f]indolizine-8,3'-indole]-2'-thione.

Molecular Properties

Compound Name1'-[(5-chlorofuran-2-yl)methyl]-4-methylidenespiro[6,7-dihydro-[1,3]dioxolo[4,5-f]indolizine-8,3'-indole]-2'-thione
PubChem CID163418052
Molecular FormulaC22H17ClN2O3S
Molecular Weight424.91 g/mol
Exact Mass424.06
IUPAC Name1'-[(5-chlorofuran-2-yl)methyl]-4-methylidenespiro[6,7-dihydro-[1,3]dioxolo[4,5-f]indolizine-8,3'-indole]-2'-thione
SMILESC=C1C2=C(C=C3N1CCC31C(=S)N(Cc3ccc(Cl)o3)c3ccccc31)OCO2
InChIInChI=1S/C22H17ClN2O3S/c1-13-20-17(26-12-27-20)10-18-22(8-9-24(13)18)15-4-2-3-5-16(15)25(21(22)29)11-14-6-7-19(23)28-14/h2-7,10H,1,8-9,11-12H2
InChIKeyAGCLQHPKWPVSJG-UHFFFAOYSA-N
XLogP4.85
TPSA38.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-[(5-chlorofuran-2-yl)methyl]-4-methylidenespiro[6,7-dihydro-[1,3]dioxolo[4,5-f]indolizine-8,3'-indole]-2'-thione?
The IUPAC name of 1'-[(5-chlorofuran-2-yl)methyl]-4-methylidenespiro[6,7-dihydro-[1,3]dioxolo[4,5-f]indolizine-8,3'-indole]-2'-thione (CID 163418052) is 1'-[(5-chlorofuran-2-yl)methyl]-4-methylidenespiro[6,7-dihydro-[1,3]dioxolo[4,5-f]indolizine-8,3'-indole]-2'-thione.
What is the SMILES notation for 1'-[(5-chlorofuran-2-yl)methyl]-4-methylidenespiro[6,7-dihydro-[1,3]dioxolo[4,5-f]indolizine-8,3'-indole]-2'-thione?
The canonical SMILES for 1'-[(5-chlorofuran-2-yl)methyl]-4-methylidenespiro[6,7-dihydro-[1,3]dioxolo[4,5-f]indolizine-8,3'-indole]-2'-thione is C=C1C2=C(C=C3N1CCC31C(=S)N(Cc3ccc(Cl)o3)c3ccccc31)OCO2.
What is the InChIKey of 1'-[(5-chlorofuran-2-yl)methyl]-4-methylidenespiro[6,7-dihydro-[1,3]dioxolo[4,5-f]indolizine-8,3'-indole]-2'-thione?
The InChIKey is AGCLQHPKWPVSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O3S/c1-13-20-17(26-12-27-20)10-18-22(8-9-24(13)18)15-4-2-3-5-16(15)25(21(22)29)11-14-6-7-19(23)28-14/h2-7,10H,1,8-9,11-12H2.
What are the key properties of 1'-[(5-chlorofuran-2-yl)methyl]-4-methylidenespiro[6,7-dihydro-[1,3]dioxolo[4,5-f]indolizine-8,3'-indole]-2'-thione?
1'-[(5-chlorofuran-2-yl)methyl]-4-methylidenespiro[6,7-dihydro-[1,3]dioxolo[4,5-f]indolizine-8,3'-indole]-2'-thione has a molecular weight of 424.91 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(5-chlorofuran-2-yl)methyl]-4-methylidenespiro[6,7-dihydro-[1,3]dioxolo[4,5-f]indolizine-8,3'-indole]-2'-thione is sourced from PubChem (CID 163418052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).