4-tert-butyl-N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]benzamide

C30H30N2O5 — CID 11999892

IUPAC4-tert-butyl-N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCCCN2C(=O)C3(COc4cc5c(cc43)OCO5)c3ccccc32)cc1
InChIInChI=1S/C30H30N2O5/c1-29(2,3)20-11-9-19(10-12-20)27(33)31-13-6-14-32-23-8-5-4-7-21(23)30(28(32)34)17-35-24-16-26-25(15-22(24)30)36-18-37-26/h4-5,7-12,15-16H,6,13-14,17-18H2,1-3H3,(H,31,33)
InChIKeyOOECYYNHQPHKAP-UHFFFAOYSA-N
MW498.58 g/mol
LogP4.56
Rot. Bonds5

About 4-tert-butyl-N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]benzamide

4-tert-butyl-N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]benzamide (PubChem CID 11999892) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]benzamide
PubChem CID11999892
Molecular FormulaC30H30N2O5
Molecular Weight498.58 g/mol
Exact Mass498.22
IUPAC Name4-tert-butyl-N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCCCN2C(=O)C3(COc4cc5c(cc43)OCO5)c3ccccc32)cc1
InChIInChI=1S/C30H30N2O5/c1-29(2,3)20-11-9-19(10-12-20)27(33)31-13-6-14-32-23-8-5-4-7-21(23)30(28(32)34)17-35-24-16-26-25(15-22(24)30)36-18-37-26/h4-5,7-12,15-16H,6,13-14,17-18H2,1-3H3,(H,31,33)
InChIKeyOOECYYNHQPHKAP-UHFFFAOYSA-N
XLogP4.56
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]benzamide
CID 66642460
2,5-dimethyl-N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]furan-3-carboxamide
CID 66642553
1-(4-tert-butylphenyl)-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea
CID 66642360
N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]cyclopentanecarboxamide
CID 66642533
N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]heptanamide
CID 66642249
1'-(4,4,4-trifluorobutyl)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 66641983
N-hexyl-3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide
CID 66641996
1-[(2-fluorophenyl)methyl]-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea
CID 66642472
1'-[3-(2-ethoxyethylamino)propyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 66642059
3-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propylamino]propanenitrile
CID 66642117
1'-[3-(2-pyrrolidin-1-ylethylamino)propyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 66642252
1-(4-methylphenyl)-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea
CID 66642741

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]benzamide (CID 11999892) is 4-tert-butyl-N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]benzamide is CC(C)(C)c1ccc(C(=O)NCCCN2C(=O)C3(COc4cc5c(cc43)OCO5)c3ccccc32)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]benzamide?
The InChIKey is OOECYYNHQPHKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O5/c1-29(2,3)20-11-9-19(10-12-20)27(33)31-13-6-14-32-23-8-5-4-7-21(23)30(28(32)34)17-35-24-16-26-25(15-22(24)30)36-18-37-26/h4-5,7-12,15-16H,6,13-14,17-18H2,1-3H3,(H,31,33).
What are the key properties of 4-tert-butyl-N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]benzamide?
4-tert-butyl-N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]benzamide has a molecular weight of 498.58 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]benzamide is sourced from PubChem (CID 11999892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).