(5-hydroxy-1,2-dimethylindol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone

C25H28N2O4 — CID 163306930

IUPAC(5-hydroxy-1,2-dimethylindol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
SMILESCOc1cccc2c1C1(CCN(C(=O)c3c(C)n(C)c4ccc(O)cc34)CC1)OCC2
InChIInChI=1S/C25H28N2O4/c1-16-22(19-15-18(28)7-8-20(19)26(16)2)24(29)27-12-10-25(11-13-27)23-17(9-14-31-25)5-4-6-21(23)30-3/h4-8,15,28H,9-14H2,1-3H3
InChIKeyJGJFBRGYUUUKQR-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.91
Rot. Bonds2

About (5-hydroxy-1,2-dimethylindol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone

(5-hydroxy-1,2-dimethylindol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone (PubChem CID 163306930) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is (5-hydroxy-1,2-dimethylindol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone.

Molecular Properties

Compound Name(5-hydroxy-1,2-dimethylindol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
PubChem CID163306930
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name(5-hydroxy-1,2-dimethylindol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
SMILESCOc1cccc2c1C1(CCN(C(=O)c3c(C)n(C)c4ccc(O)cc34)CC1)OCC2
InChIInChI=1S/C25H28N2O4/c1-16-22(19-15-18(28)7-8-20(19)26(16)2)24(29)27-12-10-25(11-13-27)23-17(9-14-31-25)5-4-6-21(23)30-3/h4-8,15,28H,9-14H2,1-3H3
InChIKeyJGJFBRGYUUUKQR-UHFFFAOYSA-N
XLogP3.91
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5-hydroxy-1,2-dimethylindol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-1,2-dimethylindol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone?
The IUPAC name of (5-hydroxy-1,2-dimethylindol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone (CID 163306930) is (5-hydroxy-1,2-dimethylindol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone.
What is the SMILES notation for (5-hydroxy-1,2-dimethylindol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone?
The canonical SMILES for (5-hydroxy-1,2-dimethylindol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone is COc1cccc2c1C1(CCN(C(=O)c3c(C)n(C)c4ccc(O)cc34)CC1)OCC2.
What is the InChIKey of (5-hydroxy-1,2-dimethylindol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone?
The InChIKey is JGJFBRGYUUUKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-16-22(19-15-18(28)7-8-20(19)26(16)2)24(29)27-12-10-25(11-13-27)23-17(9-14-31-25)5-4-6-21(23)30-3/h4-8,15,28H,9-14H2,1-3H3.
What are the key properties of (5-hydroxy-1,2-dimethylindol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone?
(5-hydroxy-1,2-dimethylindol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone has a molecular weight of 420.51 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-1,2-dimethylindol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 163306930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).