tert-butyl 5-methoxy-3-(2'-oxo-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-4'-yl)indole-1-carboxylate

C35H36N2O7 — CID 66642316

IUPACtert-butyl 5-methoxy-3-(2'-oxo-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-4'-yl)indole-1-carboxylate
SMILESCCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2c(-c3cn(C(=O)OC(C)(C)C)c4ccc(OC)cc34)cccc21
InChIInChI=1S/C35H36N2O7/c1-6-7-8-14-36-27-11-9-10-22(24-18-37(33(39)44-34(2,3)4)26-13-12-21(40-5)15-23(24)26)31(27)35(32(36)38)19-41-28-17-30-29(16-25(28)35)42-20-43-30/h9-13,15-18H,6-8,14,19-20H2,1-5H3
InChIKeyBAXXKWCEAUTVQU-UHFFFAOYSA-N
MW596.68 g/mol
LogP7.04
Rot. Bonds6

About tert-butyl 5-methoxy-3-(2'-oxo-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-4'-yl)indole-1-carboxylate

tert-butyl 5-methoxy-3-(2'-oxo-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-4'-yl)indole-1-carboxylate (PubChem CID 66642316) has the molecular formula C35H36N2O7 and a molecular weight of 596.68 g/mol. Its IUPAC name is tert-butyl 5-methoxy-3-(2'-oxo-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-4'-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methoxy-3-(2'-oxo-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-4'-yl)indole-1-carboxylate
PubChem CID66642316
Molecular FormulaC35H36N2O7
Molecular Weight596.68 g/mol
Exact Mass596.25
IUPAC Nametert-butyl 5-methoxy-3-(2'-oxo-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-4'-yl)indole-1-carboxylate
SMILESCCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2c(-c3cn(C(=O)OC(C)(C)C)c4ccc(OC)cc34)cccc21
InChIInChI=1S/C35H36N2O7/c1-6-7-8-14-36-27-11-9-10-22(24-18-37(33(39)44-34(2,3)4)26-13-12-21(40-5)15-23(24)26)31(27)35(32(36)38)19-41-28-17-30-29(16-25(28)35)42-20-43-30/h9-13,15-18H,6-8,14,19-20H2,1-5H3
InChIKeyBAXXKWCEAUTVQU-UHFFFAOYSA-N
XLogP7.04
TPSA88.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.68
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 5-methoxy-3-(2'-oxo-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-4'-yl)indole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methoxy-3-(2'-oxo-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-4'-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 5-methoxy-3-(2'-oxo-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-4'-yl)indole-1-carboxylate (CID 66642316) is tert-butyl 5-methoxy-3-(2'-oxo-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-4'-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-methoxy-3-(2'-oxo-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-4'-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-methoxy-3-(2'-oxo-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-4'-yl)indole-1-carboxylate is CCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2c(-c3cn(C(=O)OC(C)(C)C)c4ccc(OC)cc34)cccc21.
What is the InChIKey of tert-butyl 5-methoxy-3-(2'-oxo-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-4'-yl)indole-1-carboxylate?
The InChIKey is BAXXKWCEAUTVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O7/c1-6-7-8-14-36-27-11-9-10-22(24-18-37(33(39)44-34(2,3)4)26-13-12-21(40-5)15-23(24)26)31(27)35(32(36)38)19-41-28-17-30-29(16-25(28)35)42-20-43-30/h9-13,15-18H,6-8,14,19-20H2,1-5H3.
What are the key properties of tert-butyl 5-methoxy-3-(2'-oxo-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-4'-yl)indole-1-carboxylate?
tert-butyl 5-methoxy-3-(2'-oxo-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-4'-yl)indole-1-carboxylate has a molecular weight of 596.68 g/mol, XLogP of 7.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methoxy-3-(2'-oxo-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-4'-yl)indole-1-carboxylate is sourced from PubChem (CID 66642316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).