1'-acetyl-6'-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)spiro[cyclopropane-1,3'-indole]-2'-one

C20H20N2O4 — CID 54251243

IUPAC1'-acetyl-6'-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)spiro[cyclopropane-1,3'-indole]-2'-one
SMILESCC(=O)N1C(=O)C2(CC2)c2ccc(-n3c(O)c4c(c3O)CCCC4)cc21
InChIInChI=1S/C20H20N2O4/c1-11(23)21-16-10-12(6-7-15(16)20(8-9-20)19(21)26)22-17(24)13-4-2-3-5-14(13)18(22)25/h6-7,10,24-25H,2-5,8-9H2,1H3
InChIKeyQWXDROARJZPZBS-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.69
Rot. Bonds1

About 1'-acetyl-6'-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)spiro[cyclopropane-1,3'-indole]-2'-one

1'-acetyl-6'-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)spiro[cyclopropane-1,3'-indole]-2'-one (PubChem CID 54251243) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 1'-acetyl-6'-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)spiro[cyclopropane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-acetyl-6'-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)spiro[cyclopropane-1,3'-indole]-2'-one
PubChem CID54251243
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name1'-acetyl-6'-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)spiro[cyclopropane-1,3'-indole]-2'-one
SMILESCC(=O)N1C(=O)C2(CC2)c2ccc(-n3c(O)c4c(c3O)CCCC4)cc21
InChIInChI=1S/C20H20N2O4/c1-11(23)21-16-10-12(6-7-15(16)20(8-9-20)19(21)26)22-17(24)13-4-2-3-5-14(13)18(22)25/h6-7,10,24-25H,2-5,8-9H2,1H3
InChIKeyQWXDROARJZPZBS-UHFFFAOYSA-N
XLogP2.69
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-acetyl-6'-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)spiro[cyclopropane-1,3'-indole]-2'-one?
The IUPAC name of 1'-acetyl-6'-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)spiro[cyclopropane-1,3'-indole]-2'-one (CID 54251243) is 1'-acetyl-6'-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)spiro[cyclopropane-1,3'-indole]-2'-one.
What is the SMILES notation for 1'-acetyl-6'-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)spiro[cyclopropane-1,3'-indole]-2'-one?
The canonical SMILES for 1'-acetyl-6'-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)spiro[cyclopropane-1,3'-indole]-2'-one is CC(=O)N1C(=O)C2(CC2)c2ccc(-n3c(O)c4c(c3O)CCCC4)cc21.
What is the InChIKey of 1'-acetyl-6'-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)spiro[cyclopropane-1,3'-indole]-2'-one?
The InChIKey is QWXDROARJZPZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-11(23)21-16-10-12(6-7-15(16)20(8-9-20)19(21)26)22-17(24)13-4-2-3-5-14(13)18(22)25/h6-7,10,24-25H,2-5,8-9H2,1H3.
What are the key properties of 1'-acetyl-6'-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)spiro[cyclopropane-1,3'-indole]-2'-one?
1'-acetyl-6'-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)spiro[cyclopropane-1,3'-indole]-2'-one has a molecular weight of 352.39 g/mol, XLogP of 2.69, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-acetyl-6'-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)spiro[cyclopropane-1,3'-indole]-2'-one is sourced from PubChem (CID 54251243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).