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

C29H29NO6 — CID 66641992

IUPAC4'-(2,4-dimethoxyphenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
SMILESCCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2c(-c3ccc(OC)cc3OC)cccc21
InChIInChI=1S/C29H29NO6/c1-4-5-6-12-30-22-9-7-8-20(19-11-10-18(32-2)13-23(19)33-3)27(22)29(28(30)31)16-34-24-15-26-25(14-21(24)29)35-17-36-26/h7-11,13-15H,4-6,12,16-17H2,1-3H3
InChIKeyPWQVGIBUFBWFHV-UHFFFAOYSA-N
MW487.55 g/mol
LogP5.31
Rot. Bonds7

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

4'-(2,4-dimethoxyphenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (PubChem CID 66641992) has the molecular formula C29H29NO6 and a molecular weight of 487.55 g/mol. Its IUPAC name is 4'-(2,4-dimethoxyphenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one.

Molecular Properties

Compound Name4'-(2,4-dimethoxyphenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
PubChem CID66641992
Molecular FormulaC29H29NO6
Molecular Weight487.55 g/mol
Exact Mass487.20
IUPAC Name4'-(2,4-dimethoxyphenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
SMILESCCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2c(-c3ccc(OC)cc3OC)cccc21
InChIInChI=1S/C29H29NO6/c1-4-5-6-12-30-22-9-7-8-20(19-11-10-18(32-2)13-23(19)33-3)27(22)29(28(30)31)16-34-24-15-26-25(14-21(24)29)35-17-36-26/h7-11,13-15H,4-6,12,16-17H2,1-3H3
InChIKeyPWQVGIBUFBWFHV-UHFFFAOYSA-N
XLogP5.31
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.55
LogP ≤ 55.31
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

Funapide
CID 49836093
Xen-907
CID 11998198
(7S)-1 inverted exclamation marka-{[5-(trifluoromethyl)furan-2-yl]methyl}spiro[furo[2,3-f][1,3]benzodioxole-7,3 inverted exclamation marka-indol]-2 inverted exclamation marka(1 inverted exclamation markaH)-one
CID 51357549
3-(Benzo[d][1,3]dioxol-5-yl)-3-(hydroxymethyl)-1-pentylindolin-2-one
CID 54582642
1-pentyl-7''H-spiro[indoline-3,5''-isobenzofuro[5,6-d][1,3]dioxol]-2-one
CID 11998825
(R)-Funapide
CID 58224170
6-methoxy-1'-pentylspiro[1-benzofuran-3,3'-indol]-2'(1H)-one
CID 59263528
6-methoxy-1'-[(2R)-tetrahydrofuran-2-ylmethyl]spiro[1-benzofuran-3,3'-indol]-2'(1'H)-one
CID 59352762
10-[3-(Dimethylamino)propyl]-14,16-dimethoxy-15-propan-2-yloxy-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-9-one
CID 44345237
3-(14,16-Dimethoxy-9-oxo-15-propan-2-yloxy-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-10-yl)propanal
CID 44345253
Methyl-3-(benzo[d][1,3]dioxol-5-yl)-2-oxo-1-pentylindoline-3-carboxylate
CID 54580639
10-(3,3-Diethoxypropyl)-3,5,14-trimethoxy-4-phenylmethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one
CID 44345192

Frequently Asked Questions

What is the IUPAC name of 4'-(2,4-dimethoxyphenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The IUPAC name of 4'-(2,4-dimethoxyphenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (CID 66641992) is 4'-(2,4-dimethoxyphenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one.
What is the SMILES notation for 4'-(2,4-dimethoxyphenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The canonical SMILES for 4'-(2,4-dimethoxyphenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one is CCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2c(-c3ccc(OC)cc3OC)cccc21.
What is the InChIKey of 4'-(2,4-dimethoxyphenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The InChIKey is PWQVGIBUFBWFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO6/c1-4-5-6-12-30-22-9-7-8-20(19-11-10-18(32-2)13-23(19)33-3)27(22)29(28(30)31)16-34-24-15-26-25(14-21(24)29)35-17-36-26/h7-11,13-15H,4-6,12,16-17H2,1-3H3.
What are the key properties of 4'-(2,4-dimethoxyphenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
4'-(2,4-dimethoxyphenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one has a molecular weight of 487.55 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(2,4-dimethoxyphenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one is sourced from PubChem (CID 66641992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).