5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-3H-indazole;5-propan-2-yl-1H-indene

C54H65N3O5 — CID 161047648

IUPAC5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-3H-indazole;5-propan-2-yl-1H-indene
SMILESCC(C)c1ccc2c(c1)C=CC2.CC(C)c1ccc2c(c1)CNC2=O.CC(C)c1ccc2c(c1)N=NC2.CC(C)c1ccc2c(c1)OCCO2.CC(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H14.C11H13NO.C11H14O2.C10H12N2.C10H12O2/c1-9(2)11-7-6-10-4-3-5-12(10)8-11;1-7(2)8-3-4-10-9(5-8)6-12-11(10)13;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-7(2)8-3-4-9-6-11-12-10(9)5-8;1-7(2)8-3-4-9-10(5-8)12-6-11-9/h3,5-9H,4H2,1-2H3;3-5,7H,6H2,1-2H3,(H,12,13);3-4,7-8H,5-6H2,1-2H3;2*3-5,7H,6H2,1-2H3
InChIKeyUBSASXOPPMBRSV-UHFFFAOYSA-N
MW836.13 g/mol
LogP13.96
Rot. Bonds5

About 5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-3H-indazole;5-propan-2-yl-1H-indene

5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-3H-indazole;5-propan-2-yl-1H-indene (PubChem CID 161047648) has the molecular formula C54H65N3O5 and a molecular weight of 836.13 g/mol. Its IUPAC name is 5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-3H-indazole;5-propan-2-yl-1H-indene.

Molecular Properties

Compound Name5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-3H-indazole;5-propan-2-yl-1H-indene
PubChem CID161047648
Molecular FormulaC54H65N3O5
Molecular Weight836.13 g/mol
Exact Mass835.49
IUPAC Name5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-3H-indazole;5-propan-2-yl-1H-indene
SMILESCC(C)c1ccc2c(c1)C=CC2.CC(C)c1ccc2c(c1)CNC2=O.CC(C)c1ccc2c(c1)N=NC2.CC(C)c1ccc2c(c1)OCCO2.CC(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H14.C11H13NO.C11H14O2.C10H12N2.C10H12O2/c1-9(2)11-7-6-10-4-3-5-12(10)8-11;1-7(2)8-3-4-10-9(5-8)6-12-11(10)13;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-7(2)8-3-4-9-6-11-12-10(9)5-8;1-7(2)8-3-4-9-10(5-8)12-6-11-9/h3,5-9H,4H2,1-2H3;3-5,7H,6H2,1-2H3,(H,12,13);3-4,7-8H,5-6H2,1-2H3;2*3-5,7H,6H2,1-2H3
InChIKeyUBSASXOPPMBRSV-UHFFFAOYSA-N
XLogP13.96
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.13
LogP ≤ 513.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-3H-indazole;5-propan-2-yl-1H-indene with MolForge

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

Launch Full Analysis

Related Compounds

2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-3H-isoindol-1-one
CID 164628918
benzyl N-[2-(2-amino-4-carbamoylphenyl)ethyl]-N-[(6S)-6-[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(propylamino)hexyl]carbamate
CID 70059848
1-ethenyl-4-methylbenzene;4-methyl-1,3-benzodioxole;5-methyl-1,3-benzodioxole;1-methyl-3-phenoxybenzene;3-methyl-N-phenylbenzamide;4-methyl-N-phenylbenzamide;1-methyl-2-phenylbenzene;1-methyl-4-phenylbenzene
CID 157941403
5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-3H-indazole;4-propan-2-yl-1H-indene
CID 159484212
5-tert-butyl-1,3-benzodioxole;5-tert-butyl-3H-1-benzofuran-2-one;6-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-3H-indazole;6-tert-butyl-1H-quinolin-2-one
CID 161546176
4-methyl-1,3-benzodioxole;5-methyl-1,3-benzodioxole;1-methyl-3-phenoxybenzene;2-methyl-N-phenylbenzamide;3-methyl-N-phenylbenzamide;4-methyl-N-phenylbenzamide;1-methyl-2-phenylbenzene;1-methyl-4-phenylbenzene
CID 161571404
ethane;2-propan-2-yl-6-azaspiro[3.4]octane;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3,4-dihydro-2H-chromene;5-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-1,3-dihydroinden-2-one;6-propan-2-yl-1,3-dihydroindol-2-one;5-propan-2-ylisoindole-1,3-dione;4-propan-2-ylpiperidine;2-propan-2-ylpyrrolidine;6-propan-2-yl-1,2,3,4-tetrahydronaphthalene
CID 165042109
N-(2-acetamidoethyl)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3-dioxoisoindole-5-carboxamide
CID 175139690
N-[2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-1-carbonyl]-2-methylphenyl]methylamino]ethyl]acetamide
CID 175168666
N-[2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-1-carbonyl]phenyl]methylamino]ethyl]acetamide
CID 175171314
N'-[(Z)-4-(1,3-benzodioxol-5-yl)but-2-en-2-yl]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzohydrazide
CID 2379582
1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(2,2-diphenylethyl)-4-piperidinecarboxamide
CID 45209347

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-3H-indazole;5-propan-2-yl-1H-indene?
The IUPAC name of 5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-3H-indazole;5-propan-2-yl-1H-indene (CID 161047648) is 5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-3H-indazole;5-propan-2-yl-1H-indene.
What is the SMILES notation for 5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-3H-indazole;5-propan-2-yl-1H-indene?
The canonical SMILES for 5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-3H-indazole;5-propan-2-yl-1H-indene is CC(C)c1ccc2c(c1)C=CC2.CC(C)c1ccc2c(c1)CNC2=O.CC(C)c1ccc2c(c1)N=NC2.CC(C)c1ccc2c(c1)OCCO2.CC(C)c1ccc2c(c1)OCO2.
What is the InChIKey of 5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-3H-indazole;5-propan-2-yl-1H-indene?
The InChIKey is UBSASXOPPMBRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14.C11H13NO.C11H14O2.C10H12N2.C10H12O2/c1-9(2)11-7-6-10-4-3-5-12(10)8-11;1-7(2)8-3-4-10-9(5-8)6-12-11(10)13;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-7(2)8-3-4-9-6-11-12-10(9)5-8;1-7(2)8-3-4-9-10(5-8)12-6-11-9/h3,5-9H,4H2,1-2H3;3-5,7H,6H2,1-2H3,(H,12,13);3-4,7-8H,5-6H2,1-2H3;2*3-5,7H,6H2,1-2H3.
What are the key properties of 5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-3H-indazole;5-propan-2-yl-1H-indene?
5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-3H-indazole;5-propan-2-yl-1H-indene has a molecular weight of 836.13 g/mol, XLogP of 13.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-3H-indazole;5-propan-2-yl-1H-indene is sourced from PubChem (CID 161047648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).