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6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1H-indene;6-propan-2-yl-1H-indole;6-propan-2-yl-3H-indole

C54H64N4O2 — CID 160917388

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1H-indene;6-propan-2-yl-1H-indole;6-propan-2-yl-3H-indole
SMILESCC(C)c1ccc2c(c1)C=CC2.CC(C)c1ccc2c(c1)N=CC2.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccc2cc[nH]c2c1.CC(C)c1ccc2nc[nH]c2c1
InChIInChI=1S/C12H14.2C11H13N.C10H12N2.C10H12O2/c1-9(2)11-7-6-10-4-3-5-12(10)8-11;2*1-8(2)10-4-3-9-5-6-12-11(9)7-10;2*1-7(2)8-3-4-9-10(5-8)12-6-11-9/h3,5-9H,4H2,1-2H3;3-4,6-8H,5H2,1-2H3;3-8,12H,1-2H3;3-7H,1-2H3,(H,11,12);3-5,7H,6H2,1-2H3
InChIKeySROSYCPHGPDFDX-UHFFFAOYSA-N
MW801.13 g/mol
LogP14.96
Rot. Bonds5

About 6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1H-indene;6-propan-2-yl-1H-indole;6-propan-2-yl-3H-indole

6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1H-indene;6-propan-2-yl-1H-indole;6-propan-2-yl-3H-indole (PubChem CID 160917388) has the molecular formula C54H64N4O2 and a molecular weight of 801.13 g/mol. Its IUPAC name is 6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1H-indene;6-propan-2-yl-1H-indole;6-propan-2-yl-3H-indole.

Molecular Properties

Compound Name6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1H-indene;6-propan-2-yl-1H-indole;6-propan-2-yl-3H-indole
PubChem CID160917388
Molecular FormulaC54H64N4O2
Molecular Weight801.13 g/mol
Exact Mass800.50
IUPAC Name6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1H-indene;6-propan-2-yl-1H-indole;6-propan-2-yl-3H-indole
SMILESCC(C)c1ccc2c(c1)C=CC2.CC(C)c1ccc2c(c1)N=CC2.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccc2cc[nH]c2c1.CC(C)c1ccc2nc[nH]c2c1
InChIInChI=1S/C12H14.2C11H13N.C10H12N2.C10H12O2/c1-9(2)11-7-6-10-4-3-5-12(10)8-11;2*1-8(2)10-4-3-9-5-6-12-11(9)7-10;2*1-7(2)8-3-4-9-10(5-8)12-6-11-9/h3,5-9H,4H2,1-2H3;3-4,6-8H,5H2,1-2H3;3-8,12H,1-2H3;3-7H,1-2H3,(H,11,12);3-5,7H,6H2,1-2H3
InChIKeySROSYCPHGPDFDX-UHFFFAOYSA-N
XLogP14.96
TPSA75.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.13
LogP ≤ 514.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1H-indene;6-propan-2-yl-1H-indole;6-propan-2-yl-3H-indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1H-indene;6-propan-2-yl-1H-indole;6-propan-2-yl-3H-indole?
The IUPAC name of 6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1H-indene;6-propan-2-yl-1H-indole;6-propan-2-yl-3H-indole (CID 160917388) is 6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1H-indene;6-propan-2-yl-1H-indole;6-propan-2-yl-3H-indole.
What is the SMILES notation for 6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1H-indene;6-propan-2-yl-1H-indole;6-propan-2-yl-3H-indole?
The canonical SMILES for 6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1H-indene;6-propan-2-yl-1H-indole;6-propan-2-yl-3H-indole is CC(C)c1ccc2c(c1)C=CC2.CC(C)c1ccc2c(c1)N=CC2.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccc2cc[nH]c2c1.CC(C)c1ccc2nc[nH]c2c1.
What is the InChIKey of 6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1H-indene;6-propan-2-yl-1H-indole;6-propan-2-yl-3H-indole?
The InChIKey is SROSYCPHGPDFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14.2C11H13N.C10H12N2.C10H12O2/c1-9(2)11-7-6-10-4-3-5-12(10)8-11;2*1-8(2)10-4-3-9-5-6-12-11(9)7-10;2*1-7(2)8-3-4-9-10(5-8)12-6-11-9/h3,5-9H,4H2,1-2H3;3-4,6-8H,5H2,1-2H3;3-8,12H,1-2H3;3-7H,1-2H3,(H,11,12);3-5,7H,6H2,1-2H3.
What are the key properties of 6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1H-indene;6-propan-2-yl-1H-indole;6-propan-2-yl-3H-indole?
6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1H-indene;6-propan-2-yl-1H-indole;6-propan-2-yl-3H-indole has a molecular weight of 801.13 g/mol, XLogP of 14.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1H-indene;6-propan-2-yl-1H-indole;6-propan-2-yl-3H-indole is sourced from PubChem (CID 160917388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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