1-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,3-dihydroinden-1-one;6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;(1S)-1-methyl-2,3-dihydro-1H-indene;bis((1R)-1-methyl-2,3-dihydro-1H-indene)

C69H87NO2 — CID 159713466

IUPAC1-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,3-dihydroinden-1-one;6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;(1S)-1-methyl-2,3-dihydro-1H-indene;bis((1R)-1-methyl-2,3-dihydro-1H-indene)
SMILESCC(C)(C)C1CCc2ccccc21.CC(C)(C)c1ccc2c(c1)CCC2=O.CC(C)(C)c1ccc2c(c1)CCNC2=O.C[C@@H]1CCc2ccccc21.C[C@@H]1CCc2ccccc21.C[C@H]1CCc2ccccc21
InChIInChI=1S/C13H17NO.C13H16O.C13H18.3C10H12/c1-13(2,3)10-4-5-11-9(8-10)6-7-14-12(11)15;1-13(2,3)10-5-6-11-9(8-10)4-7-12(11)14;1-13(2,3)12-9-8-10-6-4-5-7-11(10)12;3*1-8-6-7-9-4-2-3-5-10(8)9/h4-5,8H,6-7H2,1-3H3,(H,14,15);5-6,8H,4,7H2,1-3H3;4-7,12H,8-9H2,1-3H3;3*2-5,8H,6-7H2,1H3/t;;;3*8-/m...110/s1
InChIKeyMZDCWCPFTDGNSS-XLMMUQBESA-N
MW962.46 g/mol
LogP17.35
Rot. Bonds

About 1-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,3-dihydroinden-1-one;6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;(1S)-1-methyl-2,3-dihydro-1H-indene;bis((1R)-1-methyl-2,3-dihydro-1H-indene)

1-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,3-dihydroinden-1-one;6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;(1S)-1-methyl-2,3-dihydro-1H-indene;bis((1R)-1-methyl-2,3-dihydro-1H-indene) (PubChem CID 159713466) has the molecular formula C69H87NO2 and a molecular weight of 962.46 g/mol. Its IUPAC name is 1-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,3-dihydroinden-1-one;6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;(1S)-1-methyl-2,3-dihydro-1H-indene;bis((1R)-1-methyl-2,3-dihydro-1H-indene).

Molecular Properties

Compound Name1-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,3-dihydroinden-1-one;6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;(1S)-1-methyl-2,3-dihydro-1H-indene;bis((1R)-1-methyl-2,3-dihydro-1H-indene)
PubChem CID159713466
Molecular FormulaC69H87NO2
Molecular Weight962.46 g/mol
Exact Mass961.67
IUPAC Name1-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,3-dihydroinden-1-one;6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;(1S)-1-methyl-2,3-dihydro-1H-indene;bis((1R)-1-methyl-2,3-dihydro-1H-indene)
SMILESCC(C)(C)C1CCc2ccccc21.CC(C)(C)c1ccc2c(c1)CCC2=O.CC(C)(C)c1ccc2c(c1)CCNC2=O.C[C@@H]1CCc2ccccc21.C[C@@H]1CCc2ccccc21.C[C@H]1CCc2ccccc21
InChIInChI=1S/C13H17NO.C13H16O.C13H18.3C10H12/c1-13(2,3)10-4-5-11-9(8-10)6-7-14-12(11)15;1-13(2,3)10-5-6-11-9(8-10)4-7-12(11)14;1-13(2,3)12-9-8-10-6-4-5-7-11(10)12;3*1-8-6-7-9-4-2-3-5-10(8)9/h4-5,8H,6-7H2,1-3H3,(H,14,15);5-6,8H,4,7H2,1-3H3;4-7,12H,8-9H2,1-3H3;3*2-5,8H,6-7H2,1H3/t;;;3*8-/m...110/s1
InChIKeyMZDCWCPFTDGNSS-XLMMUQBESA-N
XLogP17.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.46
LogP ≤ 517.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,3-dihydroinden-1-one;6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;(1S)-1-methyl-2,3-dihydro-1H-indene;bis((1R)-1-methyl-2,3-dihydro-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

5-tert-butyl-2,3-dihydro-1H-inden-1-amine;5-tert-butyl-2,3-dihydroinden-1-one
CID 162255889
2-methyl-2-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)propanenitrile
CID 59216518
6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;6-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinoline;molecular hydrogen
CID 176700332
1-tert-butyl-2,3-dihydro-1H-indene;2-tert-butyl-2,3-dihydro-1H-indene;methane
CID 169144923
ethane;6-fluoro-3,4-dihydro-2H-isoquinolin-1-one
CID 144695730
6-methyl-3,4-dihydro-2H-isoquinolin-1-one
CID 22890891
1-tert-butylcyclohexene;1-tert-butyl-2,3-dihydro-1H-indene
CID 159886761
dichloromethane;3,4-dihydro-2H-isoquinolin-1-one;ethane
CID 91339125
3-tert-butyl-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene
CID 157184416
3,4-dihydro-2H-isoquinolin-1-one;4,6-dimethyl-1H-pyridin-2-one
CID 161236583
7-[2-[(1S)-2,3-dihydro-1H-inden-1-yl]propan-2-yl]-3-methyl-1H-quinolin-2-one;methane
CID 145469769
3-tert-butyl-4,5-dihydro-3H-1-benzazepin-1-id-2-one;rubidium(1+)
CID 58765126

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,3-dihydroinden-1-one;6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;(1S)-1-methyl-2,3-dihydro-1H-indene;bis((1R)-1-methyl-2,3-dihydro-1H-indene)?
The IUPAC name of 1-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,3-dihydroinden-1-one;6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;(1S)-1-methyl-2,3-dihydro-1H-indene;bis((1R)-1-methyl-2,3-dihydro-1H-indene) (CID 159713466) is 1-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,3-dihydroinden-1-one;6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;(1S)-1-methyl-2,3-dihydro-1H-indene;bis((1R)-1-methyl-2,3-dihydro-1H-indene).
What is the SMILES notation for 1-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,3-dihydroinden-1-one;6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;(1S)-1-methyl-2,3-dihydro-1H-indene;bis((1R)-1-methyl-2,3-dihydro-1H-indene)?
The canonical SMILES for 1-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,3-dihydroinden-1-one;6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;(1S)-1-methyl-2,3-dihydro-1H-indene;bis((1R)-1-methyl-2,3-dihydro-1H-indene) is CC(C)(C)C1CCc2ccccc21.CC(C)(C)c1ccc2c(c1)CCC2=O.CC(C)(C)c1ccc2c(c1)CCNC2=O.C[C@@H]1CCc2ccccc21.C[C@@H]1CCc2ccccc21.C[C@H]1CCc2ccccc21.
What is the InChIKey of 1-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,3-dihydroinden-1-one;6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;(1S)-1-methyl-2,3-dihydro-1H-indene;bis((1R)-1-methyl-2,3-dihydro-1H-indene)?
The InChIKey is MZDCWCPFTDGNSS-XLMMUQBESA-N. The full InChI is InChI=1S/C13H17NO.C13H16O.C13H18.3C10H12/c1-13(2,3)10-4-5-11-9(8-10)6-7-14-12(11)15;1-13(2,3)10-5-6-11-9(8-10)4-7-12(11)14;1-13(2,3)12-9-8-10-6-4-5-7-11(10)12;3*1-8-6-7-9-4-2-3-5-10(8)9/h4-5,8H,6-7H2,1-3H3,(H,14,15);5-6,8H,4,7H2,1-3H3;4-7,12H,8-9H2,1-3H3;3*2-5,8H,6-7H2,1H3/t;;;3*8-/m...110/s1.
What are the key properties of 1-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,3-dihydroinden-1-one;6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;(1S)-1-methyl-2,3-dihydro-1H-indene;bis((1R)-1-methyl-2,3-dihydro-1H-indene)?
1-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,3-dihydroinden-1-one;6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;(1S)-1-methyl-2,3-dihydro-1H-indene;bis((1R)-1-methyl-2,3-dihydro-1H-indene) has a molecular weight of 962.46 g/mol, XLogP of 17.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,3-dihydroinden-1-one;6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;(1S)-1-methyl-2,3-dihydro-1H-indene;bis((1R)-1-methyl-2,3-dihydro-1H-indene) is sourced from PubChem (CID 159713466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).