(1',3',3'-trimethylspiro[benzo[f]chromene-3,2'-indole]-9-yl) 5-(dithiolan-3-yl)pentanoate

C31H33NO3S2 — CID 162673380

IUPAC(1',3',3'-trimethylspiro[benzo[f]chromene-3,2'-indole]-9-yl) 5-(dithiolan-3-yl)pentanoate
SMILESCN1c2ccccc2C(C)(C)C12C=Cc1c(ccc3ccc(OC(=O)CCCCC4CCSS4)cc13)O2
InChIInChI=1S/C31H33NO3S2/c1-30(2)26-9-5-6-10-27(26)32(3)31(30)18-16-24-25-20-22(14-12-21(25)13-15-28(24)35-31)34-29(33)11-7-4-8-23-17-19-36-37-23/h5-6,9-10,12-16,18,20,23H,4,7-8,11,17,19H2,1-3H3
InChIKeyMHSIIKOSWHTPLR-UHFFFAOYSA-N
MW531.74 g/mol
LogP7.99
Rot. Bonds6

About (1',3',3'-trimethylspiro[benzo[f]chromene-3,2'-indole]-9-yl) 5-(dithiolan-3-yl)pentanoate

(1',3',3'-trimethylspiro[benzo[f]chromene-3,2'-indole]-9-yl) 5-(dithiolan-3-yl)pentanoate (PubChem CID 162673380) has the molecular formula C31H33NO3S2 and a molecular weight of 531.74 g/mol. Its IUPAC name is (1',3',3'-trimethylspiro[benzo[f]chromene-3,2'-indole]-9-yl) 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

Compound Name(1',3',3'-trimethylspiro[benzo[f]chromene-3,2'-indole]-9-yl) 5-(dithiolan-3-yl)pentanoate
PubChem CID162673380
Molecular FormulaC31H33NO3S2
Molecular Weight531.74 g/mol
Exact Mass531.19
IUPAC Name(1',3',3'-trimethylspiro[benzo[f]chromene-3,2'-indole]-9-yl) 5-(dithiolan-3-yl)pentanoate
SMILESCN1c2ccccc2C(C)(C)C12C=Cc1c(ccc3ccc(OC(=O)CCCCC4CCSS4)cc13)O2
InChIInChI=1S/C31H33NO3S2/c1-30(2)26-9-5-6-10-27(26)32(3)31(30)18-16-24-25-20-22(14-12-21(25)13-15-28(24)35-31)34-29(33)11-7-4-8-23-17-19-36-37-23/h5-6,9-10,12-16,18,20,23H,4,7-8,11,17,19H2,1-3H3
InChIKeyMHSIIKOSWHTPLR-UHFFFAOYSA-N
XLogP7.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.74
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1',3',3'-trimethylspiro[benzo[f]chromene-3,2'-indole]-9-yl) 5-(dithiolan-3-yl)pentanoate?
The IUPAC name of (1',3',3'-trimethylspiro[benzo[f]chromene-3,2'-indole]-9-yl) 5-(dithiolan-3-yl)pentanoate (CID 162673380) is (1',3',3'-trimethylspiro[benzo[f]chromene-3,2'-indole]-9-yl) 5-(dithiolan-3-yl)pentanoate.
What is the SMILES notation for (1',3',3'-trimethylspiro[benzo[f]chromene-3,2'-indole]-9-yl) 5-(dithiolan-3-yl)pentanoate?
The canonical SMILES for (1',3',3'-trimethylspiro[benzo[f]chromene-3,2'-indole]-9-yl) 5-(dithiolan-3-yl)pentanoate is CN1c2ccccc2C(C)(C)C12C=Cc1c(ccc3ccc(OC(=O)CCCCC4CCSS4)cc13)O2.
What is the InChIKey of (1',3',3'-trimethylspiro[benzo[f]chromene-3,2'-indole]-9-yl) 5-(dithiolan-3-yl)pentanoate?
The InChIKey is MHSIIKOSWHTPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO3S2/c1-30(2)26-9-5-6-10-27(26)32(3)31(30)18-16-24-25-20-22(14-12-21(25)13-15-28(24)35-31)34-29(33)11-7-4-8-23-17-19-36-37-23/h5-6,9-10,12-16,18,20,23H,4,7-8,11,17,19H2,1-3H3.
What are the key properties of (1',3',3'-trimethylspiro[benzo[f]chromene-3,2'-indole]-9-yl) 5-(dithiolan-3-yl)pentanoate?
(1',3',3'-trimethylspiro[benzo[f]chromene-3,2'-indole]-9-yl) 5-(dithiolan-3-yl)pentanoate has a molecular weight of 531.74 g/mol, XLogP of 7.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1',3',3'-trimethylspiro[benzo[f]chromene-3,2'-indole]-9-yl) 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 162673380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).