4'-(2-methoxy-3-pyridinyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one

C27H26N2O5 — CID 66641912

IUPAC4'-(2-methoxy-3-pyridinyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
SMILESCCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2c(-c3cccnc3OC)cccc21
InChIInChI=1S/C27H26N2O5/c1-3-4-5-12-29-20-10-6-8-17(18-9-7-11-28-25(18)31-2)24(20)27(26(29)30)15-32-21-14-23-22(13-19(21)27)33-16-34-23/h6-11,13-14H,3-5,12,15-16H2,1-2H3
InChIKeyRWCVTDPSEZAGNA-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.70
Rot. Bonds6

About 4'-(2-methoxy-3-pyridinyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one

4'-(2-methoxy-3-pyridinyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (PubChem CID 66641912) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 4'-(2-methoxy-3-pyridinyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one.

Molecular Properties

Compound Name4'-(2-methoxy-3-pyridinyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
PubChem CID66641912
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name4'-(2-methoxy-3-pyridinyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
SMILESCCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2c(-c3cccnc3OC)cccc21
InChIInChI=1S/C27H26N2O5/c1-3-4-5-12-29-20-10-6-8-17(18-9-7-11-28-25(18)31-2)24(20)27(26(29)30)15-32-21-14-23-22(13-19(21)27)33-16-34-23/h6-11,13-14H,3-5,12,15-16H2,1-2H3
InChIKeyRWCVTDPSEZAGNA-UHFFFAOYSA-N
XLogP4.70
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4'-(4-methoxy-3-pyridinyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 66641958
4'-(4-methoxyphenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 66641849
1'-pentyl-4'-quinolin-6-ylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 66642232
4'-(2,4-dimethoxyphenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 66641992
4'-(4-fluorophenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 66642016
1'-pentyl-4'-[2-(trifluoromethoxy)phenyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 66641939
1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[2,3-b]pyridine]-2'-one
CID 11848303
4'-(3-chloro-4-fluorophenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 66642143
1'-pentyl-4'-(pyrimidin-4-ylamino)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 66641998
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
N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]heptanamide
CID 66642249
(7R)-1'-pentylspiro[6H-cyclopenta[f][1,3]benzodioxole-7,3'-indole]-2',5-dione
CID 166449110

Frequently Asked Questions

What is the IUPAC name of 4'-(2-methoxy-3-pyridinyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The IUPAC name of 4'-(2-methoxy-3-pyridinyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (CID 66641912) is 4'-(2-methoxy-3-pyridinyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one.
What is the SMILES notation for 4'-(2-methoxy-3-pyridinyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The canonical SMILES for 4'-(2-methoxy-3-pyridinyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one is CCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2c(-c3cccnc3OC)cccc21.
What is the InChIKey of 4'-(2-methoxy-3-pyridinyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The InChIKey is RWCVTDPSEZAGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-3-4-5-12-29-20-10-6-8-17(18-9-7-11-28-25(18)31-2)24(20)27(26(29)30)15-32-21-14-23-22(13-19(21)27)33-16-34-23/h6-11,13-14H,3-5,12,15-16H2,1-2H3.
What are the key properties of 4'-(2-methoxy-3-pyridinyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
4'-(2-methoxy-3-pyridinyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one has a molecular weight of 458.51 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(2-methoxy-3-pyridinyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one is sourced from PubChem (CID 66641912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).