1'-[3-(2-pyrrolidin-1-ylethylamino)propyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one

C25H29N3O4 — CID 66642252

IUPAC1'-[3-(2-pyrrolidin-1-ylethylamino)propyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
SMILESO=C1N(CCCNCCN2CCCC2)c2ccccc2C12COc1cc3c(cc12)OCO3
InChIInChI=1S/C25H29N3O4/c29-24-25(16-30-21-15-23-22(14-19(21)25)31-17-32-23)18-6-1-2-7-20(18)28(24)12-5-8-26-9-13-27-10-3-4-11-27/h1-2,6-7,14-15,26H,3-5,8-13,16-17H2
InChIKeyKTPWASWOTPXWSH-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.52
Rot. Bonds7

About 1'-[3-(2-pyrrolidin-1-ylethylamino)propyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one

1'-[3-(2-pyrrolidin-1-ylethylamino)propyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (PubChem CID 66642252) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 1'-[3-(2-pyrrolidin-1-ylethylamino)propyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[3-(2-pyrrolidin-1-ylethylamino)propyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
PubChem CID66642252
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name1'-[3-(2-pyrrolidin-1-ylethylamino)propyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
SMILESO=C1N(CCCNCCN2CCCC2)c2ccccc2C12COc1cc3c(cc12)OCO3
InChIInChI=1S/C25H29N3O4/c29-24-25(16-30-21-15-23-22(14-19(21)25)31-17-32-23)18-6-1-2-7-20(18)28(24)12-5-8-26-9-13-27-10-3-4-11-27/h1-2,6-7,14-15,26H,3-5,8-13,16-17H2
InChIKeyKTPWASWOTPXWSH-UHFFFAOYSA-N
XLogP2.52
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propylamino]propanenitrile
CID 66642117
1'-[3-(2-ethoxyethylamino)propyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 66642059
N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]cyclopentanecarboxamide
CID 66642533
2-chloro-N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]benzamide
CID 66642460
4-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)butanenitrile
CID 66642446
1'-(4,4,4-trifluorobutyl)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 66641983
1'-[3-[[(1S)-1-cyclohexylethyl]amino]propyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 66642082
4-tert-butyl-N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]benzamide
CID 11999892
1'-[3-(dibenzylamino)propyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 66643379
N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]heptanamide
CID 66642249
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'-[3-(2,2,2-trifluoroethylamino)propyl]spiro[5,6-dihydro-2H-furo[3,2-f][1]benzofuran-3,3'-indole]-2'-one;hydrochloride
CID 68599669

Frequently Asked Questions

What is the IUPAC name of 1'-[3-(2-pyrrolidin-1-ylethylamino)propyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The IUPAC name of 1'-[3-(2-pyrrolidin-1-ylethylamino)propyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (CID 66642252) is 1'-[3-(2-pyrrolidin-1-ylethylamino)propyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one.
What is the SMILES notation for 1'-[3-(2-pyrrolidin-1-ylethylamino)propyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The canonical SMILES for 1'-[3-(2-pyrrolidin-1-ylethylamino)propyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one is O=C1N(CCCNCCN2CCCC2)c2ccccc2C12COc1cc3c(cc12)OCO3.
What is the InChIKey of 1'-[3-(2-pyrrolidin-1-ylethylamino)propyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The InChIKey is KTPWASWOTPXWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c29-24-25(16-30-21-15-23-22(14-19(21)25)31-17-32-23)18-6-1-2-7-20(18)28(24)12-5-8-26-9-13-27-10-3-4-11-27/h1-2,6-7,14-15,26H,3-5,8-13,16-17H2.
What are the key properties of 1'-[3-(2-pyrrolidin-1-ylethylamino)propyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
1'-[3-(2-pyrrolidin-1-ylethylamino)propyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one has a molecular weight of 435.52 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(2-pyrrolidin-1-ylethylamino)propyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one is sourced from PubChem (CID 66642252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).