ethane;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-2,3-dihydro-1H-indole;6-propan-2-yl-1,2,3,4-tetrahydroquinoxaline

C59H106N4O3 — CID 159612665

IUPACethane;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-2,3-dihydro-1H-indole;6-propan-2-yl-1,2,3,4-tetrahydroquinoxaline
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC(C)c1ccc2c(c1)NCC2.CC(C)c1ccc2c(c1)NCCN2.CC(C)c1ccc2c(c1)OCCN2.CC(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H16N2.C11H15NO.C11H15N.C10H12O2.8C2H6/c2*1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;8*1-2/h3-4,7-8,12-13H,5-6H2,1-2H3;3-4,7-8,12H,5-6H2,1-2H3;3-4,7-8,12H,5-6H2,1-2H3;3-5,7H,6H2,1-2H3;8*1-2H3
InChIKeyMMWWTKMCTZJTMZ-UHFFFAOYSA-N
MW919.52 g/mol
LogP18.79
Rot. Bonds4

About ethane;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-2,3-dihydro-1H-indole;6-propan-2-yl-1,2,3,4-tetrahydroquinoxaline

ethane;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-2,3-dihydro-1H-indole;6-propan-2-yl-1,2,3,4-tetrahydroquinoxaline (PubChem CID 159612665) has the molecular formula C59H106N4O3 and a molecular weight of 919.52 g/mol. Its IUPAC name is ethane;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-2,3-dihydro-1H-indole;6-propan-2-yl-1,2,3,4-tetrahydroquinoxaline.

Molecular Properties

Compound Nameethane;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-2,3-dihydro-1H-indole;6-propan-2-yl-1,2,3,4-tetrahydroquinoxaline
PubChem CID159612665
Molecular FormulaC59H106N4O3
Molecular Weight919.52 g/mol
Exact Mass918.83
IUPAC Nameethane;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-2,3-dihydro-1H-indole;6-propan-2-yl-1,2,3,4-tetrahydroquinoxaline
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC(C)c1ccc2c(c1)NCC2.CC(C)c1ccc2c(c1)NCCN2.CC(C)c1ccc2c(c1)OCCN2.CC(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H16N2.C11H15NO.C11H15N.C10H12O2.8C2H6/c2*1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;8*1-2/h3-4,7-8,12-13H,5-6H2,1-2H3;3-4,7-8,12H,5-6H2,1-2H3;3-4,7-8,12H,5-6H2,1-2H3;3-5,7H,6H2,1-2H3;8*1-2H3
InChIKeyMMWWTKMCTZJTMZ-UHFFFAOYSA-N
XLogP18.79
TPSA75.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.52
LogP ≤ 518.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze ethane;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-2,3-dihydro-1H-indole;6-propan-2-yl-1,2,3,4-tetrahydroquinoxaline with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-2,3-dihydro-1H-indole;6-propan-2-yl-1,2,3,4-tetrahydroquinoxaline?
The IUPAC name of ethane;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-2,3-dihydro-1H-indole;6-propan-2-yl-1,2,3,4-tetrahydroquinoxaline (CID 159612665) is ethane;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-2,3-dihydro-1H-indole;6-propan-2-yl-1,2,3,4-tetrahydroquinoxaline.
What is the SMILES notation for ethane;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-2,3-dihydro-1H-indole;6-propan-2-yl-1,2,3,4-tetrahydroquinoxaline?
The canonical SMILES for ethane;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-2,3-dihydro-1H-indole;6-propan-2-yl-1,2,3,4-tetrahydroquinoxaline is CC.CC.CC.CC.CC.CC.CC.CC.CC(C)c1ccc2c(c1)NCC2.CC(C)c1ccc2c(c1)NCCN2.CC(C)c1ccc2c(c1)OCCN2.CC(C)c1ccc2c(c1)OCO2.
What is the InChIKey of ethane;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-2,3-dihydro-1H-indole;6-propan-2-yl-1,2,3,4-tetrahydroquinoxaline?
The InChIKey is MMWWTKMCTZJTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2.C11H15NO.C11H15N.C10H12O2.8C2H6/c2*1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;8*1-2/h3-4,7-8,12-13H,5-6H2,1-2H3;3-4,7-8,12H,5-6H2,1-2H3;3-4,7-8,12H,5-6H2,1-2H3;3-5,7H,6H2,1-2H3;8*1-2H3.
What are the key properties of ethane;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-2,3-dihydro-1H-indole;6-propan-2-yl-1,2,3,4-tetrahydroquinoxaline?
ethane;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-2,3-dihydro-1H-indole;6-propan-2-yl-1,2,3,4-tetrahydroquinoxaline has a molecular weight of 919.52 g/mol, XLogP of 18.79, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-2,3-dihydro-1H-indole;6-propan-2-yl-1,2,3,4-tetrahydroquinoxaline is sourced from PubChem (CID 159612665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).