5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-dihydrobenzimidazol-2-one;5-propan-2-yl-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-propan-2-ylisoindole-1,3-dione;6-propan-2-yl-1H-pyrrolo[2,3-b]pyridine

C51H59N7O6 — CID 159453192

IUPAC5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-dihydrobenzimidazol-2-one;5-propan-2-yl-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-propan-2-ylisoindole-1,3-dione;6-propan-2-yl-1H-pyrrolo[2,3-b]pyridine
SMILESCC(C)c1ccc2[nH]c(=O)[nH]c2c1.CC(C)c1ccc2c(c1)C(=O)NC2=O.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccc2cc[nH]c2n1.CC(C)c1cnc2c(c1)CC(=O)N2
InChIInChI=1S/C11H11NO2.2C10H12N2O.C10H12N2.C10H12O2/c1-6(2)7-3-4-8-9(5-7)11(14)12-10(8)13;1-6(2)8-3-7-4-9(13)12-10(7)11-5-8;1-6(2)7-3-4-8-9(5-7)12-10(13)11-8;1-7(2)9-4-3-8-5-6-11-10(8)12-9;1-7(2)8-3-4-9-10(5-8)12-6-11-9/h3-6H,1-2H3,(H,12,13,14);3,5-6H,4H2,1-2H3,(H,11,12,13);3-6H,1-2H3,(H2,11,12,13);3-7H,1-2H3,(H,11,12);3-5,7H,6H2,1-2H3
InChIKeyLTQHKSHZBTWVIA-UHFFFAOYSA-N
MW866.08 g/mol
LogP10.60
Rot. Bonds5

About 5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-dihydrobenzimidazol-2-one;5-propan-2-yl-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-propan-2-ylisoindole-1,3-dione;6-propan-2-yl-1H-pyrrolo[2,3-b]pyridine

5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-dihydrobenzimidazol-2-one;5-propan-2-yl-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-propan-2-ylisoindole-1,3-dione;6-propan-2-yl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 159453192) has the molecular formula C51H59N7O6 and a molecular weight of 866.08 g/mol. Its IUPAC name is 5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-dihydrobenzimidazol-2-one;5-propan-2-yl-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-propan-2-ylisoindole-1,3-dione;6-propan-2-yl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-dihydrobenzimidazol-2-one;5-propan-2-yl-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-propan-2-ylisoindole-1,3-dione;6-propan-2-yl-1H-pyrrolo[2,3-b]pyridine
PubChem CID159453192
Molecular FormulaC51H59N7O6
Molecular Weight866.08 g/mol
Exact Mass865.45
IUPAC Name5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-dihydrobenzimidazol-2-one;5-propan-2-yl-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-propan-2-ylisoindole-1,3-dione;6-propan-2-yl-1H-pyrrolo[2,3-b]pyridine
SMILESCC(C)c1ccc2[nH]c(=O)[nH]c2c1.CC(C)c1ccc2c(c1)C(=O)NC2=O.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccc2cc[nH]c2n1.CC(C)c1cnc2c(c1)CC(=O)N2
InChIInChI=1S/C11H11NO2.2C10H12N2O.C10H12N2.C10H12O2/c1-6(2)7-3-4-8-9(5-7)11(14)12-10(8)13;1-6(2)8-3-7-4-9(13)12-10(7)11-5-8;1-6(2)7-3-4-8-9(5-7)12-10(13)11-8;1-7(2)9-4-3-8-5-6-11-10(8)12-9;1-7(2)8-3-4-9-10(5-8)12-6-11-9/h3-6H,1-2H3,(H,12,13,14);3,5-6H,4H2,1-2H3,(H,11,12,13);3-6H,1-2H3,(H2,11,12,13);3-7H,1-2H3,(H,11,12);3-5,7H,6H2,1-2H3
InChIKeyLTQHKSHZBTWVIA-UHFFFAOYSA-N
XLogP10.60
TPSA183.95 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.08
LogP ≤ 510.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;3,3-dimethyl-5-propan-2-yl-2H-isoindol-1-one;3,3-dimethyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)isoindol-1-one;2-methyl-6-propan-2-yl-3,4-dihydroisoquinolin-1-one;3-methyl-6-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;molecular hydrogen;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone;1-(4-propan-2-ylpiperidin-1-yl)ethanone;2,3,3-trimethyl-5-propan-2-ylisoindol-1-one
CID 157430738
[6-(1,3-benzodioxol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59727281
2-[4-[2-[5-(3,4-dimethoxyphenyl)-3-(1H-pyrrol-2-yl)cyclopent-2-en-1-yl]-1H-imidazol-5-yl]phenyl]isoindole-1,3-dione
CID 60013356
N-[2-(1,3-benzodioxol-5-yl)-1-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
CID 67590392
N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
CID 67590395
5-[2-[2-(1,3-benzodioxol-5-yl)acetyl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindol-5-yl]-N,1,2-trimethyl-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrole-3-carboxamide
CID 121453489
methyl N-[1-[3-[6-[6-[4-[2-[2-(2-amino-3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123194531
methyl N-[3-methyl-1-[3-[5-[4-[6-[2-[2-(3-methylbutanoyl)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]carbamate
CID 123273557
methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 144563051
methyl N-[1-[(3S)-3-[6-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobut-2-en-2-yl]carbamate
CID 144563346
2-(1,3-benzodioxol-5-yl)-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole;2-(1-benzofuran-2-yl)-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole
CID 157155961
1,5-dimethylindole;9-ethylpurin-6-amine;2-methoxy-6-methylnaphthalene;5-methyl-1,3-benzodioxole;3-methyl-1H-indole;5-methyl-1H-indole-3-carbaldehyde;1-(3-methyl-1H-indol-5-yl)ethanone
CID 157276684

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-dihydrobenzimidazol-2-one;5-propan-2-yl-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-propan-2-ylisoindole-1,3-dione;6-propan-2-yl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-dihydrobenzimidazol-2-one;5-propan-2-yl-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-propan-2-ylisoindole-1,3-dione;6-propan-2-yl-1H-pyrrolo[2,3-b]pyridine (CID 159453192) is 5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-dihydrobenzimidazol-2-one;5-propan-2-yl-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-propan-2-ylisoindole-1,3-dione;6-propan-2-yl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-dihydrobenzimidazol-2-one;5-propan-2-yl-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-propan-2-ylisoindole-1,3-dione;6-propan-2-yl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-dihydrobenzimidazol-2-one;5-propan-2-yl-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-propan-2-ylisoindole-1,3-dione;6-propan-2-yl-1H-pyrrolo[2,3-b]pyridine is CC(C)c1ccc2[nH]c(=O)[nH]c2c1.CC(C)c1ccc2c(c1)C(=O)NC2=O.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccc2cc[nH]c2n1.CC(C)c1cnc2c(c1)CC(=O)N2.
What is the InChIKey of 5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-dihydrobenzimidazol-2-one;5-propan-2-yl-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-propan-2-ylisoindole-1,3-dione;6-propan-2-yl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is LTQHKSHZBTWVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2.2C10H12N2O.C10H12N2.C10H12O2/c1-6(2)7-3-4-8-9(5-7)11(14)12-10(8)13;1-6(2)8-3-7-4-9(13)12-10(7)11-5-8;1-6(2)7-3-4-8-9(5-7)12-10(13)11-8;1-7(2)9-4-3-8-5-6-11-10(8)12-9;1-7(2)8-3-4-9-10(5-8)12-6-11-9/h3-6H,1-2H3,(H,12,13,14);3,5-6H,4H2,1-2H3,(H,11,12,13);3-6H,1-2H3,(H2,11,12,13);3-7H,1-2H3,(H,11,12);3-5,7H,6H2,1-2H3.
What are the key properties of 5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-dihydrobenzimidazol-2-one;5-propan-2-yl-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-propan-2-ylisoindole-1,3-dione;6-propan-2-yl-1H-pyrrolo[2,3-b]pyridine?
5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-dihydrobenzimidazol-2-one;5-propan-2-yl-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-propan-2-ylisoindole-1,3-dione;6-propan-2-yl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 866.08 g/mol, XLogP of 10.60, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-dihydrobenzimidazol-2-one;5-propan-2-yl-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;5-propan-2-ylisoindole-1,3-dione;6-propan-2-yl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 159453192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).