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

C32H35NO4S2 — CID 162658974

IUPAC(5'-methoxy-1',3',3'-trimethylspiro[benzo[f]chromene-3,2'-indole]-9-yl) 5-(dithiolan-3-yl)pentanoate
SMILESCOc1ccc2c(c1)C(C)(C)C1(C=Cc3c(ccc4ccc(OC(=O)CCCCC5CCSS5)cc34)O1)N2C
InChIInChI=1S/C32H35NO4S2/c1-31(2)27-20-22(35-4)12-13-28(27)33(3)32(31)17-15-25-26-19-23(11-9-21(26)10-14-29(25)37-32)36-30(34)8-6-5-7-24-16-18-38-39-24/h9-15,17,19-20,24H,5-8,16,18H2,1-4H3
InChIKeyRSGWWGWIRDLFQW-UHFFFAOYSA-N
MW561.77 g/mol
LogP8.00
Rot. Bonds7

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

(5'-methoxy-1',3',3'-trimethylspiro[benzo[f]chromene-3,2'-indole]-9-yl) 5-(dithiolan-3-yl)pentanoate (PubChem CID 162658974) has the molecular formula C32H35NO4S2 and a molecular weight of 561.77 g/mol. Its IUPAC name is (5'-methoxy-1',3',3'-trimethylspiro[benzo[f]chromene-3,2'-indole]-9-yl) 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

Compound Name(5'-methoxy-1',3',3'-trimethylspiro[benzo[f]chromene-3,2'-indole]-9-yl) 5-(dithiolan-3-yl)pentanoate
PubChem CID162658974
Molecular FormulaC32H35NO4S2
Molecular Weight561.77 g/mol
Exact Mass561.20
IUPAC Name(5'-methoxy-1',3',3'-trimethylspiro[benzo[f]chromene-3,2'-indole]-9-yl) 5-(dithiolan-3-yl)pentanoate
SMILESCOc1ccc2c(c1)C(C)(C)C1(C=Cc3c(ccc4ccc(OC(=O)CCCCC5CCSS5)cc34)O1)N2C
InChIInChI=1S/C32H35NO4S2/c1-31(2)27-20-22(35-4)12-13-28(27)33(3)32(31)17-15-25-26-19-23(11-9-21(26)10-14-29(25)37-32)36-30(34)8-6-5-7-24-16-18-38-39-24/h9-15,17,19-20,24H,5-8,16,18H2,1-4H3
InChIKeyRSGWWGWIRDLFQW-UHFFFAOYSA-N
XLogP8.00
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.77
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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 (5'-methoxy-1',3',3'-trimethylspiro[benzo[f]chromene-3,2'-indole]-9-yl) 5-(dithiolan-3-yl)pentanoate?
The IUPAC name of (5'-methoxy-1',3',3'-trimethylspiro[benzo[f]chromene-3,2'-indole]-9-yl) 5-(dithiolan-3-yl)pentanoate (CID 162658974) is (5'-methoxy-1',3',3'-trimethylspiro[benzo[f]chromene-3,2'-indole]-9-yl) 5-(dithiolan-3-yl)pentanoate.
What is the SMILES notation for (5'-methoxy-1',3',3'-trimethylspiro[benzo[f]chromene-3,2'-indole]-9-yl) 5-(dithiolan-3-yl)pentanoate?
The canonical SMILES for (5'-methoxy-1',3',3'-trimethylspiro[benzo[f]chromene-3,2'-indole]-9-yl) 5-(dithiolan-3-yl)pentanoate is COc1ccc2c(c1)C(C)(C)C1(C=Cc3c(ccc4ccc(OC(=O)CCCCC5CCSS5)cc34)O1)N2C.
What is the InChIKey of (5'-methoxy-1',3',3'-trimethylspiro[benzo[f]chromene-3,2'-indole]-9-yl) 5-(dithiolan-3-yl)pentanoate?
The InChIKey is RSGWWGWIRDLFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO4S2/c1-31(2)27-20-22(35-4)12-13-28(27)33(3)32(31)17-15-25-26-19-23(11-9-21(26)10-14-29(25)37-32)36-30(34)8-6-5-7-24-16-18-38-39-24/h9-15,17,19-20,24H,5-8,16,18H2,1-4H3.
What are the key properties of (5'-methoxy-1',3',3'-trimethylspiro[benzo[f]chromene-3,2'-indole]-9-yl) 5-(dithiolan-3-yl)pentanoate?
(5'-methoxy-1',3',3'-trimethylspiro[benzo[f]chromene-3,2'-indole]-9-yl) 5-(dithiolan-3-yl)pentanoate has a molecular weight of 561.77 g/mol, XLogP of 8.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5'-methoxy-1',3',3'-trimethylspiro[benzo[f]chromene-3,2'-indole]-9-yl) 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 162658974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).