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

C27H32N2O4 — CID 66642082

IUPAC1'-[3-[[(1S)-1-cyclohexylethyl]amino]propyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
SMILESC[C@H](NCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21)C1CCCCC1
InChIInChI=1S/C27H32N2O4/c1-18(19-8-3-2-4-9-19)28-12-7-13-29-22-11-6-5-10-20(22)27(26(29)30)16-31-23-15-25-24(14-21(23)27)32-17-33-25/h5-6,10-11,14-15,18-19,28H,2-4,7-9,12-13,16-17H2,1H3/t18-,27?/m0/s1
InChIKeyMQYFFEWXYLIVQO-HSYKDVHTSA-N
MW448.56 g/mol
LogP4.39
Rot. Bonds6

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

1'-[3-[[(1S)-1-cyclohexylethyl]amino]propyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (PubChem CID 66642082) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is 1'-[3-[[(1S)-1-cyclohexylethyl]amino]propyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[3-[[(1S)-1-cyclohexylethyl]amino]propyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
PubChem CID66642082
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name1'-[3-[[(1S)-1-cyclohexylethyl]amino]propyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
SMILESC[C@H](NCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21)C1CCCCC1
InChIInChI=1S/C27H32N2O4/c1-18(19-8-3-2-4-9-19)28-12-7-13-29-22-11-6-5-10-20(22)27(26(29)30)16-31-23-15-25-24(14-21(23)27)32-17-33-25/h5-6,10-11,14-15,18-19,28H,2-4,7-9,12-13,16-17H2,1H3/t18-,27?/m0/s1
InChIKeyMQYFFEWXYLIVQO-HSYKDVHTSA-N
XLogP4.39
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.39
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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Frequently Asked Questions

What is the IUPAC name of 1'-[3-[[(1S)-1-cyclohexylethyl]amino]propyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The IUPAC name of 1'-[3-[[(1S)-1-cyclohexylethyl]amino]propyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (CID 66642082) is 1'-[3-[[(1S)-1-cyclohexylethyl]amino]propyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one.
What is the SMILES notation for 1'-[3-[[(1S)-1-cyclohexylethyl]amino]propyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The canonical SMILES for 1'-[3-[[(1S)-1-cyclohexylethyl]amino]propyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one is C[C@H](NCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21)C1CCCCC1.
What is the InChIKey of 1'-[3-[[(1S)-1-cyclohexylethyl]amino]propyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The InChIKey is MQYFFEWXYLIVQO-HSYKDVHTSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-18(19-8-3-2-4-9-19)28-12-7-13-29-22-11-6-5-10-20(22)27(26(29)30)16-31-23-15-25-24(14-21(23)27)32-17-33-25/h5-6,10-11,14-15,18-19,28H,2-4,7-9,12-13,16-17H2,1H3/t18-,27?/m0/s1.
What are the key properties of 1'-[3-[[(1S)-1-cyclohexylethyl]amino]propyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
1'-[3-[[(1S)-1-cyclohexylethyl]amino]propyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one has a molecular weight of 448.56 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-[[(1S)-1-cyclohexylethyl]amino]propyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one is sourced from PubChem (CID 66642082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).