1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propan-1-one

C26H30N2O3 — CID 20899868

IUPAC1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propan-1-one
SMILESCc1ccc(Cn2cc(CCC(=O)N3CCC4(CC3)OCCO4)c3ccccc32)cc1
InChIInChI=1S/C26H30N2O3/c1-20-6-8-21(9-7-20)18-28-19-22(23-4-2-3-5-24(23)28)10-11-25(29)27-14-12-26(13-15-27)30-16-17-31-26/h2-9,19H,10-18H2,1H3
InChIKeyAKOSCZCZRIYKCW-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.30
Rot. Bonds5

About 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propan-1-one

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propan-1-one (PubChem CID 20899868) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propan-1-one
PubChem CID20899868
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propan-1-one
SMILESCc1ccc(Cn2cc(CCC(=O)N3CCC4(CC3)OCCO4)c3ccccc32)cc1
InChIInChI=1S/C26H30N2O3/c1-20-6-8-21(9-7-20)18-28-19-22(23-4-2-3-5-24(23)28)10-11-25(29)27-14-12-26(13-15-27)30-16-17-31-26/h2-9,19H,10-18H2,1H3
InChIKeyAKOSCZCZRIYKCW-UHFFFAOYSA-N
XLogP4.30
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propan-1-one?
The IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propan-1-one (CID 20899868) is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propan-1-one.
What is the SMILES notation for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propan-1-one?
The canonical SMILES for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propan-1-one is Cc1ccc(Cn2cc(CCC(=O)N3CCC4(CC3)OCCO4)c3ccccc32)cc1.
What is the InChIKey of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propan-1-one?
The InChIKey is AKOSCZCZRIYKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-20-6-8-21(9-7-20)18-28-19-22(23-4-2-3-5-24(23)28)10-11-25(29)27-14-12-26(13-15-27)30-16-17-31-26/h2-9,19H,10-18H2,1H3.
What are the key properties of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propan-1-one?
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propan-1-one has a molecular weight of 418.54 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propan-1-one is sourced from PubChem (CID 20899868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).