3-[2'-amino-2-(3-methoxypropyl)-2-methylspiro[1H-indene-3,4'-5H-1,3-oxazole]-5-yl]-5-methoxybenzonitrile

C24H27N3O3 — CID 121276926

IUPAC3-[2'-amino-2-(3-methoxypropyl)-2-methylspiro[1H-indene-3,4'-5H-1,3-oxazole]-5-yl]-5-methoxybenzonitrile
SMILESCOCCCC1(C)Cc2ccc(-c3cc(C#N)cc(OC)c3)cc2C12COC(N)=N2
InChIInChI=1S/C24H27N3O3/c1-23(7-4-8-28-2)13-18-6-5-17(12-21(18)24(23)15-30-22(26)27-24)19-9-16(14-25)10-20(11-19)29-3/h5-6,9-12H,4,7-8,13,15H2,1-3H3,(H2,26,27)
InChIKeySOZCNMCSTIJHQF-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.76
Rot. Bonds6

About 3-[2'-amino-2-(3-methoxypropyl)-2-methylspiro[1H-indene-3,4'-5H-1,3-oxazole]-5-yl]-5-methoxybenzonitrile

3-[2'-amino-2-(3-methoxypropyl)-2-methylspiro[1H-indene-3,4'-5H-1,3-oxazole]-5-yl]-5-methoxybenzonitrile (PubChem CID 121276926) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-[2'-amino-2-(3-methoxypropyl)-2-methylspiro[1H-indene-3,4'-5H-1,3-oxazole]-5-yl]-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-[2'-amino-2-(3-methoxypropyl)-2-methylspiro[1H-indene-3,4'-5H-1,3-oxazole]-5-yl]-5-methoxybenzonitrile
PubChem CID121276926
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name3-[2'-amino-2-(3-methoxypropyl)-2-methylspiro[1H-indene-3,4'-5H-1,3-oxazole]-5-yl]-5-methoxybenzonitrile
SMILESCOCCCC1(C)Cc2ccc(-c3cc(C#N)cc(OC)c3)cc2C12COC(N)=N2
InChIInChI=1S/C24H27N3O3/c1-23(7-4-8-28-2)13-18-6-5-17(12-21(18)24(23)15-30-22(26)27-24)19-9-16(14-25)10-20(11-19)29-3/h5-6,9-12H,4,7-8,13,15H2,1-3H3,(H2,26,27)
InChIKeySOZCNMCSTIJHQF-UHFFFAOYSA-N
XLogP3.76
TPSA89.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.76
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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Frequently Asked Questions

What is the IUPAC name of 3-[2'-amino-2-(3-methoxypropyl)-2-methylspiro[1H-indene-3,4'-5H-1,3-oxazole]-5-yl]-5-methoxybenzonitrile?
The IUPAC name of 3-[2'-amino-2-(3-methoxypropyl)-2-methylspiro[1H-indene-3,4'-5H-1,3-oxazole]-5-yl]-5-methoxybenzonitrile (CID 121276926) is 3-[2'-amino-2-(3-methoxypropyl)-2-methylspiro[1H-indene-3,4'-5H-1,3-oxazole]-5-yl]-5-methoxybenzonitrile.
What is the SMILES notation for 3-[2'-amino-2-(3-methoxypropyl)-2-methylspiro[1H-indene-3,4'-5H-1,3-oxazole]-5-yl]-5-methoxybenzonitrile?
The canonical SMILES for 3-[2'-amino-2-(3-methoxypropyl)-2-methylspiro[1H-indene-3,4'-5H-1,3-oxazole]-5-yl]-5-methoxybenzonitrile is COCCCC1(C)Cc2ccc(-c3cc(C#N)cc(OC)c3)cc2C12COC(N)=N2.
What is the InChIKey of 3-[2'-amino-2-(3-methoxypropyl)-2-methylspiro[1H-indene-3,4'-5H-1,3-oxazole]-5-yl]-5-methoxybenzonitrile?
The InChIKey is SOZCNMCSTIJHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-23(7-4-8-28-2)13-18-6-5-17(12-21(18)24(23)15-30-22(26)27-24)19-9-16(14-25)10-20(11-19)29-3/h5-6,9-12H,4,7-8,13,15H2,1-3H3,(H2,26,27).
What are the key properties of 3-[2'-amino-2-(3-methoxypropyl)-2-methylspiro[1H-indene-3,4'-5H-1,3-oxazole]-5-yl]-5-methoxybenzonitrile?
3-[2'-amino-2-(3-methoxypropyl)-2-methylspiro[1H-indene-3,4'-5H-1,3-oxazole]-5-yl]-5-methoxybenzonitrile has a molecular weight of 405.50 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2'-amino-2-(3-methoxypropyl)-2-methylspiro[1H-indene-3,4'-5H-1,3-oxazole]-5-yl]-5-methoxybenzonitrile is sourced from PubChem (CID 121276926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).