1-tert-butyl-2-methoxybenzene;4-tert-butyl-1-methylsulfonylpyrazole;3-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole;5-tert-butyl-1,3,3-trimethylindol-2-one;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;bis(1,3-dimethyl-2-propan-2-ylindole);1,3-di(propan-2-yl)benzene;[(E)-3-methylbut-1-enyl]cyclohexane;5-methyl-1,4-di(propan-2-yl)pyrazole;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylindazole;1-methyl-2-propan-2-yl-3-propylindole

C164H242N14O9S3 — CID 162056445

IUPAC1-tert-butyl-2-methoxybenzene;4-tert-butyl-1-methylsulfonylpyrazole;3-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole;5-tert-butyl-1,3,3-trimethylindol-2-one;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;bis(1,3-dimethyl-2-propan-2-ylindole);1,3-di(propan-2-yl)benzene;[(E)-3-methylbut-1-enyl]cyclohexane;5-methyl-1,4-di(propan-2-yl)pyrazole;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylindazole;1-methyl-2-propan-2-yl-3-propylindole
SMILESCC(C)(C)C=Cc1ccccc1S(N)(=O)=O.CC(C)(C)c1cnn(S(C)(=O)=O)c1.CC(C)/C=C/C1CCCCC1.CC(C)c1cc2ccc(S(C)(=O)=O)cc2n1C.CC(C)c1ccc2nn(C)cc2c1.CC(C)c1cccc(C(C)C)c1.CCCc1c(C(C)C)n(C)c2ccccc12.CN1C(=O)C(C)(C)c2cc(C(C)(C)C)ccc21.COc1ccccc1C(C)(C)C.Cc1c(C(C)C)cnn1C(C)C.Cc1c(C(C)C)n(C)c2ccccc12.Cc1c(C(C)C)n(C)c2ccccc12.Cc1ccc(C(C)C)o1.Cn1nc(C(C)(C)C)c2c1CCCC2
InChIInChI=1S/C15H21NO.C15H21N.C13H17NO2S.2C13H17N.C12H20N2.C12H17NO2S.C12H18.C11H14N2.C11H16O.C11H20.C10H18N2.C8H14N2O2S.C8H12O/c1-14(2,3)10-7-8-12-11(9-10)15(4,5)13(17)16(12)6;1-5-8-13-12-9-6-7-10-14(12)16(4)15(13)11(2)3;1-9(2)12-7-10-5-6-11(17(4,15)16)8-13(10)14(12)3;2*1-9(2)13-10(3)11-7-5-6-8-12(11)14(13)4;1-12(2,3)11-9-7-5-6-8-10(9)14(4)13-11;1-12(2,3)9-8-10-6-4-5-7-11(10)16(13,14)15;1-9(2)11-6-5-7-12(8-11)10(3)4;1-8(2)9-4-5-11-10(6-9)7-13(3)12-11;1-11(2,3)9-7-5-6-8-10(9)12-4;1-10(2)8-9-11-6-4-3-5-7-11;1-7(2)10-6-11-12(8(3)4)9(10)5;1-8(2,3)7-5-9-10(6-7)13(4,11)12;1-6(2)8-5-4-7(3)9-8/h7-9H,1-6H3;6-7,9-11H,5,8H2,1-4H3;5-9H,1-4H3;2*5-9H,1-4H3;5-8H2,1-4H3;4-9H,1-3H3,(H2,13,14,15);5-10H,1-4H3;4-8H,1-3H3;5-8H,1-4H3;8-11H,3-7H2,1-2H3;6-8H,1-5H3;5-6H,1-4H3;4-6H,1-3H3/b;;;;;;;;;;9-8+;;;
InChIKeyYZGCKQYJBDXQTM-HNGGZTHPSA-N
MW2650.03 g/mol
LogP42.40
Rot. Bonds19

About 1-tert-butyl-2-methoxybenzene;4-tert-butyl-1-methylsulfonylpyrazole;3-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole;5-tert-butyl-1,3,3-trimethylindol-2-one;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;bis(1,3-dimethyl-2-propan-2-ylindole);1,3-di(propan-2-yl)benzene;[(E)-3-methylbut-1-enyl]cyclohexane;5-methyl-1,4-di(propan-2-yl)pyrazole;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylindazole;1-methyl-2-propan-2-yl-3-propylindole

1-tert-butyl-2-methoxybenzene;4-tert-butyl-1-methylsulfonylpyrazole;3-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole;5-tert-butyl-1,3,3-trimethylindol-2-one;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;bis(1,3-dimethyl-2-propan-2-ylindole);1,3-di(propan-2-yl)benzene;[(E)-3-methylbut-1-enyl]cyclohexane;5-methyl-1,4-di(propan-2-yl)pyrazole;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylindazole;1-methyl-2-propan-2-yl-3-propylindole (PubChem CID 162056445) has the molecular formula C164H242N14O9S3 and a molecular weight of 2650.03 g/mol. Its IUPAC name is 1-tert-butyl-2-methoxybenzene;4-tert-butyl-1-methylsulfonylpyrazole;3-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole;5-tert-butyl-1,3,3-trimethylindol-2-one;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;bis(1,3-dimethyl-2-propan-2-ylindole);1,3-di(propan-2-yl)benzene;[(E)-3-methylbut-1-enyl]cyclohexane;5-methyl-1,4-di(propan-2-yl)pyrazole;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylindazole;1-methyl-2-propan-2-yl-3-propylindole.

Molecular Properties

Compound Name1-tert-butyl-2-methoxybenzene;4-tert-butyl-1-methylsulfonylpyrazole;3-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole;5-tert-butyl-1,3,3-trimethylindol-2-one;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;bis(1,3-dimethyl-2-propan-2-ylindole);1,3-di(propan-2-yl)benzene;[(E)-3-methylbut-1-enyl]cyclohexane;5-methyl-1,4-di(propan-2-yl)pyrazole;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylindazole;1-methyl-2-propan-2-yl-3-propylindole
PubChem CID162056445
Molecular FormulaC164H242N14O9S3
Molecular Weight2650.03 g/mol
Exact Mass2647.81
IUPAC Name1-tert-butyl-2-methoxybenzene;4-tert-butyl-1-methylsulfonylpyrazole;3-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole;5-tert-butyl-1,3,3-trimethylindol-2-one;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;bis(1,3-dimethyl-2-propan-2-ylindole);1,3-di(propan-2-yl)benzene;[(E)-3-methylbut-1-enyl]cyclohexane;5-methyl-1,4-di(propan-2-yl)pyrazole;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylindazole;1-methyl-2-propan-2-yl-3-propylindole
SMILESCC(C)(C)C=Cc1ccccc1S(N)(=O)=O.CC(C)(C)c1cnn(S(C)(=O)=O)c1.CC(C)/C=C/C1CCCCC1.CC(C)c1cc2ccc(S(C)(=O)=O)cc2n1C.CC(C)c1ccc2nn(C)cc2c1.CC(C)c1cccc(C(C)C)c1.CCCc1c(C(C)C)n(C)c2ccccc12.CN1C(=O)C(C)(C)c2cc(C(C)(C)C)ccc21.COc1ccccc1C(C)(C)C.Cc1c(C(C)C)cnn1C(C)C.Cc1c(C(C)C)n(C)c2ccccc12.Cc1c(C(C)C)n(C)c2ccccc12.Cc1ccc(C(C)C)o1.Cn1nc(C(C)(C)C)c2c1CCCC2
InChIInChI=1S/C15H21NO.C15H21N.C13H17NO2S.2C13H17N.C12H20N2.C12H17NO2S.C12H18.C11H14N2.C11H16O.C11H20.C10H18N2.C8H14N2O2S.C8H12O/c1-14(2,3)10-7-8-12-11(9-10)15(4,5)13(17)16(12)6;1-5-8-13-12-9-6-7-10-14(12)16(4)15(13)11(2)3;1-9(2)12-7-10-5-6-11(17(4,15)16)8-13(10)14(12)3;2*1-9(2)13-10(3)11-7-5-6-8-12(11)14(13)4;1-12(2,3)11-9-7-5-6-8-10(9)14(4)13-11;1-12(2,3)9-8-10-6-4-5-7-11(10)16(13,14)15;1-9(2)11-6-5-7-12(8-11)10(3)4;1-8(2)9-4-5-11-10(6-9)7-13(3)12-11;1-11(2,3)9-7-5-6-8-10(9)12-4;1-10(2)8-9-11-6-4-3-5-7-11;1-7(2)10-6-11-12(8(3)4)9(10)5;1-8(2,3)7-5-9-10(6-7)13(4,11)12;1-6(2)8-5-4-7(3)9-8/h7-9H,1-6H3;6-7,9-11H,5,8H2,1-4H3;5-9H,1-4H3;2*5-9H,1-4H3;5-8H2,1-4H3;4-9H,1-3H3,(H2,13,14,15);5-10H,1-4H3;4-8H,1-3H3;5-8H,1-4H3;8-11H,3-7H2,1-2H3;6-8H,1-5H3;5-6H,1-4H3;4-6H,1-3H3/b;;;;;;;;;;9-8+;;;
InChIKeyYZGCKQYJBDXQTM-HNGGZTHPSA-N
XLogP42.40
TPSA262.12 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms190
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002650.03
LogP ≤ 542.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-2-methoxybenzene;4-tert-butyl-1-methylsulfonylpyrazole;3-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole;5-tert-butyl-1,3,3-trimethylindol-2-one;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;bis(1,3-dimethyl-2-propan-2-ylindole);1,3-di(propan-2-yl)benzene;[(E)-3-methylbut-1-enyl]cyclohexane;5-methyl-1,4-di(propan-2-yl)pyrazole;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylindazole;1-methyl-2-propan-2-yl-3-propylindole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-methoxybenzene;4-tert-butyl-1-methylsulfonylpyrazole;3-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole;5-tert-butyl-1,3,3-trimethylindol-2-one;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;bis(1,3-dimethyl-2-propan-2-ylindole);1,3-di(propan-2-yl)benzene;[(E)-3-methylbut-1-enyl]cyclohexane;5-methyl-1,4-di(propan-2-yl)pyrazole;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylindazole;1-methyl-2-propan-2-yl-3-propylindole?
The IUPAC name of 1-tert-butyl-2-methoxybenzene;4-tert-butyl-1-methylsulfonylpyrazole;3-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole;5-tert-butyl-1,3,3-trimethylindol-2-one;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;bis(1,3-dimethyl-2-propan-2-ylindole);1,3-di(propan-2-yl)benzene;[(E)-3-methylbut-1-enyl]cyclohexane;5-methyl-1,4-di(propan-2-yl)pyrazole;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylindazole;1-methyl-2-propan-2-yl-3-propylindole (CID 162056445) is 1-tert-butyl-2-methoxybenzene;4-tert-butyl-1-methylsulfonylpyrazole;3-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole;5-tert-butyl-1,3,3-trimethylindol-2-one;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;bis(1,3-dimethyl-2-propan-2-ylindole);1,3-di(propan-2-yl)benzene;[(E)-3-methylbut-1-enyl]cyclohexane;5-methyl-1,4-di(propan-2-yl)pyrazole;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylindazole;1-methyl-2-propan-2-yl-3-propylindole.
What is the SMILES notation for 1-tert-butyl-2-methoxybenzene;4-tert-butyl-1-methylsulfonylpyrazole;3-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole;5-tert-butyl-1,3,3-trimethylindol-2-one;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;bis(1,3-dimethyl-2-propan-2-ylindole);1,3-di(propan-2-yl)benzene;[(E)-3-methylbut-1-enyl]cyclohexane;5-methyl-1,4-di(propan-2-yl)pyrazole;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylindazole;1-methyl-2-propan-2-yl-3-propylindole?
The canonical SMILES for 1-tert-butyl-2-methoxybenzene;4-tert-butyl-1-methylsulfonylpyrazole;3-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole;5-tert-butyl-1,3,3-trimethylindol-2-one;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;bis(1,3-dimethyl-2-propan-2-ylindole);1,3-di(propan-2-yl)benzene;[(E)-3-methylbut-1-enyl]cyclohexane;5-methyl-1,4-di(propan-2-yl)pyrazole;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylindazole;1-methyl-2-propan-2-yl-3-propylindole is CC(C)(C)C=Cc1ccccc1S(N)(=O)=O.CC(C)(C)c1cnn(S(C)(=O)=O)c1.CC(C)/C=C/C1CCCCC1.CC(C)c1cc2ccc(S(C)(=O)=O)cc2n1C.CC(C)c1ccc2nn(C)cc2c1.CC(C)c1cccc(C(C)C)c1.CCCc1c(C(C)C)n(C)c2ccccc12.CN1C(=O)C(C)(C)c2cc(C(C)(C)C)ccc21.COc1ccccc1C(C)(C)C.Cc1c(C(C)C)cnn1C(C)C.Cc1c(C(C)C)n(C)c2ccccc12.Cc1c(C(C)C)n(C)c2ccccc12.Cc1ccc(C(C)C)o1.Cn1nc(C(C)(C)C)c2c1CCCC2.
What is the InChIKey of 1-tert-butyl-2-methoxybenzene;4-tert-butyl-1-methylsulfonylpyrazole;3-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole;5-tert-butyl-1,3,3-trimethylindol-2-one;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;bis(1,3-dimethyl-2-propan-2-ylindole);1,3-di(propan-2-yl)benzene;[(E)-3-methylbut-1-enyl]cyclohexane;5-methyl-1,4-di(propan-2-yl)pyrazole;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylindazole;1-methyl-2-propan-2-yl-3-propylindole?
The InChIKey is YZGCKQYJBDXQTM-HNGGZTHPSA-N. The full InChI is InChI=1S/C15H21NO.C15H21N.C13H17NO2S.2C13H17N.C12H20N2.C12H17NO2S.C12H18.C11H14N2.C11H16O.C11H20.C10H18N2.C8H14N2O2S.C8H12O/c1-14(2,3)10-7-8-12-11(9-10)15(4,5)13(17)16(12)6;1-5-8-13-12-9-6-7-10-14(12)16(4)15(13)11(2)3;1-9(2)12-7-10-5-6-11(17(4,15)16)8-13(10)14(12)3;2*1-9(2)13-10(3)11-7-5-6-8-12(11)14(13)4;1-12(2,3)11-9-7-5-6-8-10(9)14(4)13-11;1-12(2,3)9-8-10-6-4-5-7-11(10)16(13,14)15;1-9(2)11-6-5-7-12(8-11)10(3)4;1-8(2)9-4-5-11-10(6-9)7-13(3)12-11;1-11(2,3)9-7-5-6-8-10(9)12-4;1-10(2)8-9-11-6-4-3-5-7-11;1-7(2)10-6-11-12(8(3)4)9(10)5;1-8(2,3)7-5-9-10(6-7)13(4,11)12;1-6(2)8-5-4-7(3)9-8/h7-9H,1-6H3;6-7,9-11H,5,8H2,1-4H3;5-9H,1-4H3;2*5-9H,1-4H3;5-8H2,1-4H3;4-9H,1-3H3,(H2,13,14,15);5-10H,1-4H3;4-8H,1-3H3;5-8H,1-4H3;8-11H,3-7H2,1-2H3;6-8H,1-5H3;5-6H,1-4H3;4-6H,1-3H3/b;;;;;;;;;;9-8+;;;.
What are the key properties of 1-tert-butyl-2-methoxybenzene;4-tert-butyl-1-methylsulfonylpyrazole;3-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole;5-tert-butyl-1,3,3-trimethylindol-2-one;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;bis(1,3-dimethyl-2-propan-2-ylindole);1,3-di(propan-2-yl)benzene;[(E)-3-methylbut-1-enyl]cyclohexane;5-methyl-1,4-di(propan-2-yl)pyrazole;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylindazole;1-methyl-2-propan-2-yl-3-propylindole?
1-tert-butyl-2-methoxybenzene;4-tert-butyl-1-methylsulfonylpyrazole;3-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole;5-tert-butyl-1,3,3-trimethylindol-2-one;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;bis(1,3-dimethyl-2-propan-2-ylindole);1,3-di(propan-2-yl)benzene;[(E)-3-methylbut-1-enyl]cyclohexane;5-methyl-1,4-di(propan-2-yl)pyrazole;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylindazole;1-methyl-2-propan-2-yl-3-propylindole has a molecular weight of 2650.03 g/mol, XLogP of 42.40, 19 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-methoxybenzene;4-tert-butyl-1-methylsulfonylpyrazole;3-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole;5-tert-butyl-1,3,3-trimethylindol-2-one;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;bis(1,3-dimethyl-2-propan-2-ylindole);1,3-di(propan-2-yl)benzene;[(E)-3-methylbut-1-enyl]cyclohexane;5-methyl-1,4-di(propan-2-yl)pyrazole;1-methyl-6-methylsulfonyl-2-propan-2-ylindole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylindazole;1-methyl-2-propan-2-yl-3-propylindole is sourced from PubChem (CID 162056445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).