3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2H-indazole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylisoindole;3-tert-butyl-1H-isoindole

C94H121N9O — CID 159100123

IUPAC3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2H-indazole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylisoindole;3-tert-butyl-1H-isoindole
SMILESCC(C)(C)C1=NCc2ccccc21.CC(C)(C)C1CNc2ccccc21.CC(C)(C)C1Cc2ccccc2N1.CC(C)(C)c1[nH]nc2ccccc12.CC(C)(C)c1c[nH]c2ccccc12.CC(C)(C)c1cc2ccccc2[nH]1.CC(C)(C)c1noc2ccccc12.CC(C)(C)n1cc2ccccc2c1
InChIInChI=1S/C12H15N.C12H17N.2C12H15N.C12H17N.C12H15N.C11H14N2.C11H13NO/c1-12(2,3)13-8-10-6-4-5-7-11(10)9-13;2*1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)11-10-7-5-4-6-9(10)8-13-11;2*1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-11(2,3)10-8-6-4-5-7-9(8)12-13-10;1-11(2,3)10-8-6-4-5-7-9(8)13-12-10/h4-9H,1-3H3;4-7,10,13H,8H2,1-3H3;4-8,13H,1-3H3;4-7H,8H2,1-3H3;4-7,11,13H,8H2,1-3H3;4-8,13H,1-3H3;4-7H,1-3H3,(H,12,13);4-7H,1-3H3
InChIKeyKDECJKXMXZUCBM-UHFFFAOYSA-N
MW1393.06 g/mol
LogP25.66
Rot. Bonds

About 3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2H-indazole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylisoindole;3-tert-butyl-1H-isoindole

3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2H-indazole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylisoindole;3-tert-butyl-1H-isoindole (PubChem CID 159100123) has the molecular formula C94H121N9O and a molecular weight of 1393.06 g/mol. Its IUPAC name is 3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2H-indazole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylisoindole;3-tert-butyl-1H-isoindole.

Molecular Properties

Compound Name3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2H-indazole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylisoindole;3-tert-butyl-1H-isoindole
PubChem CID159100123
Molecular FormulaC94H121N9O
Molecular Weight1393.06 g/mol
Exact Mass1391.97
IUPAC Name3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2H-indazole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylisoindole;3-tert-butyl-1H-isoindole
SMILESCC(C)(C)C1=NCc2ccccc21.CC(C)(C)C1CNc2ccccc21.CC(C)(C)C1Cc2ccccc2N1.CC(C)(C)c1[nH]nc2ccccc12.CC(C)(C)c1c[nH]c2ccccc12.CC(C)(C)c1cc2ccccc2[nH]1.CC(C)(C)c1noc2ccccc12.CC(C)(C)n1cc2ccccc2c1
InChIInChI=1S/C12H15N.C12H17N.2C12H15N.C12H17N.C12H15N.C11H14N2.C11H13NO/c1-12(2,3)13-8-10-6-4-5-7-11(10)9-13;2*1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)11-10-7-5-4-6-9(10)8-13-11;2*1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-11(2,3)10-8-6-4-5-7-9(8)12-13-10;1-11(2,3)10-8-6-4-5-7-9(8)13-12-10/h4-9H,1-3H3;4-7,10,13H,8H2,1-3H3;4-8,13H,1-3H3;4-7H,8H2,1-3H3;4-7,11,13H,8H2,1-3H3;4-8,13H,1-3H3;4-7H,1-3H3,(H,12,13);4-7H,1-3H3
InChIKeyKDECJKXMXZUCBM-UHFFFAOYSA-N
XLogP25.66
TPSA127.64 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001393.06
LogP ≤ 525.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2H-indazole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylisoindole;3-tert-butyl-1H-isoindole with MolForge

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Launch Full Analysis

Related Compounds

6-fluoro-3-[3-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-4,4-bis(1H-indol-4-yl)piperazin-4-ium-2-yl]propyl]-1,2-benzoxazole
CID 53835677
3-(4-ethylphenyl)-5-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2,1-benzoxazole;5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-3-phenyl-2,1-benzoxazole
CID 69611621
6-[2-[6-(2-isoquinolin-1-ylpropyl)-2H-indazol-3-yl]propyl]-3-propan-2-yl-1,2-benzoxazole
CID 139571487
3-tert-butyl-1,2-benzoxazole;1-tert-butyl-2,3-dihydroindole;1-tert-butyl-3,4-dihydro-2H-quinoline;1-tert-butylindazole;3-tert-butyl-1H-indene;1-tert-butylindole;1-tert-butyl-3H-indol-2-one;ethane
CID 157143876
3-methyl-1,2-benzoxazole;3-methyl-2H-indazole;3-methyl-1H-indole;toluene
CID 157368470
3-Tert-butyl-1,2-benzothiazole;3-tert-butyl-2,1-benzothiazole;3-tert-butyl-1,2-benzoxazole;3-tert-butyl-2,1-benzoxazole;1-tert-butylindolizine;3-tert-butylindolizine;3-tert-butyl-1-methylindazole;3-tert-butyl-2-methylindazole;3-tert-butyl-1-methylindole;1-tert-butyl-2-methylisoindole
CID 157594610
3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;2-tert-butylisoindole;methane;2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-propan-2-yl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
CID 158199220
ethane;5-methyl-1,2-benzoxazole;6-methyl-1,2-benzoxazole;5-methyl-1H-indazole;6-methyl-1H-indazole;5-methyl-1H-indole
CID 158217845
5-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-1H-indazole;5-tert-butyl-3H-indene-1,2-dione;7-tert-butyl-3H-indene-1,2-dione;1-tert-butylindole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;3-tert-butyl-6-methyl-1,2-benzoxazole;3-tert-butyl-1-methylindole;3-tert-butyl-2-methyl-1H-indole
CID 158296089
cumene;2-propan-2-yl-1-benzofuran;3-propan-2-yl-2,1-benzoxazole;2-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;1-propan-2-ylpyrazole
CID 158489989
1-methyl-3-propan-2-ylindazole;3-propan-2-yl-1,2-benzoxazole;3-propan-2-yl-2H-indazole;1-propan-2-ylisoquinoline
CID 158681454
Cumene;methane;1-methyl-3-propan-2-ylindazole;3-propan-2-yl-1,2-benzoxazole;2-propan-2-ylpyridine
CID 158832700

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2H-indazole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylisoindole;3-tert-butyl-1H-isoindole?
The IUPAC name of 3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2H-indazole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylisoindole;3-tert-butyl-1H-isoindole (CID 159100123) is 3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2H-indazole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylisoindole;3-tert-butyl-1H-isoindole.
What is the SMILES notation for 3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2H-indazole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylisoindole;3-tert-butyl-1H-isoindole?
The canonical SMILES for 3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2H-indazole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylisoindole;3-tert-butyl-1H-isoindole is CC(C)(C)C1=NCc2ccccc21.CC(C)(C)C1CNc2ccccc21.CC(C)(C)C1Cc2ccccc2N1.CC(C)(C)c1[nH]nc2ccccc12.CC(C)(C)c1c[nH]c2ccccc12.CC(C)(C)c1cc2ccccc2[nH]1.CC(C)(C)c1noc2ccccc12.CC(C)(C)n1cc2ccccc2c1.
What is the InChIKey of 3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2H-indazole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylisoindole;3-tert-butyl-1H-isoindole?
The InChIKey is KDECJKXMXZUCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N.C12H17N.2C12H15N.C12H17N.C12H15N.C11H14N2.C11H13NO/c1-12(2,3)13-8-10-6-4-5-7-11(10)9-13;2*1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)11-10-7-5-4-6-9(10)8-13-11;2*1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-11(2,3)10-8-6-4-5-7-9(8)12-13-10;1-11(2,3)10-8-6-4-5-7-9(8)13-12-10/h4-9H,1-3H3;4-7,10,13H,8H2,1-3H3;4-8,13H,1-3H3;4-7H,8H2,1-3H3;4-7,11,13H,8H2,1-3H3;4-8,13H,1-3H3;4-7H,1-3H3,(H,12,13);4-7H,1-3H3.
What are the key properties of 3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2H-indazole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylisoindole;3-tert-butyl-1H-isoindole?
3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2H-indazole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylisoindole;3-tert-butyl-1H-isoindole has a molecular weight of 1393.06 g/mol, XLogP of 25.66, 0 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2H-indazole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylisoindole;3-tert-butyl-1H-isoindole is sourced from PubChem (CID 159100123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).