1-tert-butyl-4-(3-methylbutyl)benzene;3,3-dimethyl-6-propan-2-yl-1H-inden-2-one;3,3-dimethyl-5-propan-2-yl-1H-indol-2-one;1-ethyl-4-(3-methylbutyl)benzene;1-methyl-2-(3-methylbutyl)benzene;1-methyl-3-(3-methylbutyl)benzene;6-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-2,3-dihydro-1H-indole;6-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-1H-indene;5-propan-2-yl-3H-indole

C134H181N5O5 — CID 159250548

IUPAC1-tert-butyl-4-(3-methylbutyl)benzene;3,3-dimethyl-6-propan-2-yl-1H-inden-2-one;3,3-dimethyl-5-propan-2-yl-1H-indol-2-one;1-ethyl-4-(3-methylbutyl)benzene;1-methyl-2-(3-methylbutyl)benzene;1-methyl-3-(3-methylbutyl)benzene;6-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-2,3-dihydro-1H-indole;6-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-1H-indene;5-propan-2-yl-3H-indole
SMILESCC(C)CCc1ccc(C(C)(C)C)cc1.CC(C)c1ccc2[nH]c(=O)oc2c1.CC(C)c1ccc2c(c1)C(=O)NC2.CC(C)c1ccc2c(c1)C(C)(C)C(=O)N2.CC(C)c1ccc2c(c1)CC(=O)C2(C)C.CC(C)c1ccc2c(c1)CC=C2.CC(C)c1ccc2c(c1)CC=N2.CC(C)c1ccc2c(c1)CCN2.CCc1ccc(CCC(C)C)cc1.Cc1cccc(CCC(C)C)c1.Cc1ccccc1CCC(C)C
InChIInChI=1S/C15H24.C14H18O.C13H17NO.C13H20.C12H14.2C12H18.C11H13NO.C11H15N.C11H13N.C10H11NO2/c1-12(2)6-7-13-8-10-14(11-9-13)15(3,4)5;1-9(2)10-5-6-12-11(7-10)8-13(15)14(12,3)4;1-8(2)9-5-6-11-10(7-9)13(3,4)12(15)14-11;1-4-12-7-9-13(10-8-12)6-5-11(2)3;1-9(2)11-7-6-10-4-3-5-12(10)8-11;1-10(2)7-8-12-6-4-5-11(3)9-12;1-10(2)8-9-12-7-5-4-6-11(12)3;1-7(2)8-3-4-9-6-12-11(13)10(9)5-8;2*1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-6(2)7-3-4-8-9(5-7)13-10(12)11-8/h8-12H,6-7H2,1-5H3;5-7,9H,8H2,1-4H3;5-8H,1-4H3,(H,14,15);7-11H,4-6H2,1-3H3;3-4,6-9H,5H2,1-2H3;4-6,9-10H,7-8H2,1-3H3;4-7,10H,8-9H2,1-3H3;3-5,7H,6H2,1-2H3,(H,12,13);3-4,7-8,12H,5-6H2,1-2H3;3-4,6-8H,5H2,1-2H3;3-6H,1-2H3,(H,11,12)
InChIKeyKVFXWGPQSSRUKU-UHFFFAOYSA-N
MW1941.95 g/mol
LogP35.35
Rot. Bonds20

About 1-tert-butyl-4-(3-methylbutyl)benzene;3,3-dimethyl-6-propan-2-yl-1H-inden-2-one;3,3-dimethyl-5-propan-2-yl-1H-indol-2-one;1-ethyl-4-(3-methylbutyl)benzene;1-methyl-2-(3-methylbutyl)benzene;1-methyl-3-(3-methylbutyl)benzene;6-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-2,3-dihydro-1H-indole;6-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-1H-indene;5-propan-2-yl-3H-indole

1-tert-butyl-4-(3-methylbutyl)benzene;3,3-dimethyl-6-propan-2-yl-1H-inden-2-one;3,3-dimethyl-5-propan-2-yl-1H-indol-2-one;1-ethyl-4-(3-methylbutyl)benzene;1-methyl-2-(3-methylbutyl)benzene;1-methyl-3-(3-methylbutyl)benzene;6-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-2,3-dihydro-1H-indole;6-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-1H-indene;5-propan-2-yl-3H-indole (PubChem CID 159250548) has the molecular formula C134H181N5O5 and a molecular weight of 1941.95 g/mol. Its IUPAC name is 1-tert-butyl-4-(3-methylbutyl)benzene;3,3-dimethyl-6-propan-2-yl-1H-inden-2-one;3,3-dimethyl-5-propan-2-yl-1H-indol-2-one;1-ethyl-4-(3-methylbutyl)benzene;1-methyl-2-(3-methylbutyl)benzene;1-methyl-3-(3-methylbutyl)benzene;6-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-2,3-dihydro-1H-indole;6-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-1H-indene;5-propan-2-yl-3H-indole.

Molecular Properties

Compound Name1-tert-butyl-4-(3-methylbutyl)benzene;3,3-dimethyl-6-propan-2-yl-1H-inden-2-one;3,3-dimethyl-5-propan-2-yl-1H-indol-2-one;1-ethyl-4-(3-methylbutyl)benzene;1-methyl-2-(3-methylbutyl)benzene;1-methyl-3-(3-methylbutyl)benzene;6-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-2,3-dihydro-1H-indole;6-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-1H-indene;5-propan-2-yl-3H-indole
PubChem CID159250548
Molecular FormulaC134H181N5O5
Molecular Weight1941.95 g/mol
Exact Mass1940.41
IUPAC Name1-tert-butyl-4-(3-methylbutyl)benzene;3,3-dimethyl-6-propan-2-yl-1H-inden-2-one;3,3-dimethyl-5-propan-2-yl-1H-indol-2-one;1-ethyl-4-(3-methylbutyl)benzene;1-methyl-2-(3-methylbutyl)benzene;1-methyl-3-(3-methylbutyl)benzene;6-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-2,3-dihydro-1H-indole;6-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-1H-indene;5-propan-2-yl-3H-indole
SMILESCC(C)CCc1ccc(C(C)(C)C)cc1.CC(C)c1ccc2[nH]c(=O)oc2c1.CC(C)c1ccc2c(c1)C(=O)NC2.CC(C)c1ccc2c(c1)C(C)(C)C(=O)N2.CC(C)c1ccc2c(c1)CC(=O)C2(C)C.CC(C)c1ccc2c(c1)CC=C2.CC(C)c1ccc2c(c1)CC=N2.CC(C)c1ccc2c(c1)CCN2.CCc1ccc(CCC(C)C)cc1.Cc1cccc(CCC(C)C)c1.Cc1ccccc1CCC(C)C
InChIInChI=1S/C15H24.C14H18O.C13H17NO.C13H20.C12H14.2C12H18.C11H13NO.C11H15N.C11H13N.C10H11NO2/c1-12(2)6-7-13-8-10-14(11-9-13)15(3,4)5;1-9(2)10-5-6-12-11(7-10)8-13(15)14(12,3)4;1-8(2)9-5-6-11-10(7-9)13(3,4)12(15)14-11;1-4-12-7-9-13(10-8-12)6-5-11(2)3;1-9(2)11-7-6-10-4-3-5-12(10)8-11;1-10(2)7-8-12-6-4-5-11(3)9-12;1-10(2)8-9-12-7-5-4-6-11(12)3;1-7(2)8-3-4-9-6-12-11(13)10(9)5-8;2*1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-6(2)7-3-4-8-9(5-7)13-10(12)11-8/h8-12H,6-7H2,1-5H3;5-7,9H,8H2,1-4H3;5-8H,1-4H3,(H,14,15);7-11H,4-6H2,1-3H3;3-4,6-9H,5H2,1-2H3;4-6,9-10H,7-8H2,1-3H3;4-7,10H,8-9H2,1-3H3;3-5,7H,6H2,1-2H3,(H,12,13);3-4,7-8,12H,5-6H2,1-2H3;3-4,6-8H,5H2,1-2H3;3-6H,1-2H3,(H,11,12)
InChIKeyKVFXWGPQSSRUKU-UHFFFAOYSA-N
XLogP35.35
TPSA145.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms144
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001941.95
LogP ≤ 535.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-tert-butyl-4-(3-methylbutyl)benzene;3,3-dimethyl-6-propan-2-yl-1H-inden-2-one;3,3-dimethyl-5-propan-2-yl-1H-indol-2-one;1-ethyl-4-(3-methylbutyl)benzene;1-methyl-2-(3-methylbutyl)benzene;1-methyl-3-(3-methylbutyl)benzene;6-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-2,3-dihydro-1H-indole;6-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-1H-indene;5-propan-2-yl-3H-indole with MolForge

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Launch Full Analysis

Related Compounds

3,3-dimethyl-5-propan-2-yl-1H-indol-2-one;5-propan-2-yl-3H-1-benzofuran-2-one;6-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydro-1H-indole;5-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-2,4-dihydro-1H-isoquinolin-3-one;7-propan-2-yl-2,4-dihydro-1H-isoquinolin-3-one;6-propan-2-yl-3,4-dihydro-1H-quinolin-2-one
CID 157184845
3,3-dimethyl-5-propan-2-yl-1H-indol-2-one;6-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-2,3-dihydro-1H-indole;5-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-2,4-dihydro-1H-isoquinolin-3-one;7-propan-2-yl-2,4-dihydro-1H-isoquinolin-3-one;6-propan-2-yl-3,4-dihydro-1H-quinolin-2-one;6-propan-2-yl-1H-indene;5-propan-2-yl-3H-indole
CID 157570044
4-tert-butyl-2-methylidene-3H-1,3-benzoxazole;7-tert-butyl-2-methylidene-3H-1,3-benzoxazole;bis(4-tert-butyl-2-methylidene-1,3-dihydroindole);8-tert-butyl-2-methylidene-1H-naphthalene;8-tert-butyl-2H-naphthalen-1-one;5-tert-butyl-3H-quinolin-4-one;8-tert-butyl-3H-quinolin-4-one;1,2,3,4-tetrahydronaphthalene
CID 167588391
8-tert-butyl-1,2-dihydroisoquinoline;7-tert-butyl-2-methylidene-3H-1,3-benzoxazole;bis(4-tert-butyl-2-methylidene-1,3-dihydroindole);7-tert-butyl-2-methylidene-1,3-dihydroindole;8-tert-butyl-2-methylidene-1H-naphthalene;8-tert-butyl-2H-naphthalen-1-one;5-tert-butyl-3H-quinolin-4-one;8-tert-butyl-3H-quinolin-4-one
CID 167669841
8-tert-butyl-1,2-dihydronaphthalene;4-tert-butyl-2-methylidene-3H-1,3-benzoxazole;7-tert-butyl-2-methylidene-3H-1,3-benzoxazole;bis(4-tert-butyl-2-methylidene-1,3-dihydroindole);8-tert-butyl-1H-naphthalen-2-one;8-tert-butyl-2H-naphthalen-1-one;5-tert-butyl-3H-quinolin-4-one;8-tert-butyl-3H-quinolin-4-one
CID 167694887

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(3-methylbutyl)benzene;3,3-dimethyl-6-propan-2-yl-1H-inden-2-one;3,3-dimethyl-5-propan-2-yl-1H-indol-2-one;1-ethyl-4-(3-methylbutyl)benzene;1-methyl-2-(3-methylbutyl)benzene;1-methyl-3-(3-methylbutyl)benzene;6-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-2,3-dihydro-1H-indole;6-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-1H-indene;5-propan-2-yl-3H-indole?
The IUPAC name of 1-tert-butyl-4-(3-methylbutyl)benzene;3,3-dimethyl-6-propan-2-yl-1H-inden-2-one;3,3-dimethyl-5-propan-2-yl-1H-indol-2-one;1-ethyl-4-(3-methylbutyl)benzene;1-methyl-2-(3-methylbutyl)benzene;1-methyl-3-(3-methylbutyl)benzene;6-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-2,3-dihydro-1H-indole;6-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-1H-indene;5-propan-2-yl-3H-indole (CID 159250548) is 1-tert-butyl-4-(3-methylbutyl)benzene;3,3-dimethyl-6-propan-2-yl-1H-inden-2-one;3,3-dimethyl-5-propan-2-yl-1H-indol-2-one;1-ethyl-4-(3-methylbutyl)benzene;1-methyl-2-(3-methylbutyl)benzene;1-methyl-3-(3-methylbutyl)benzene;6-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-2,3-dihydro-1H-indole;6-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-1H-indene;5-propan-2-yl-3H-indole.
What is the SMILES notation for 1-tert-butyl-4-(3-methylbutyl)benzene;3,3-dimethyl-6-propan-2-yl-1H-inden-2-one;3,3-dimethyl-5-propan-2-yl-1H-indol-2-one;1-ethyl-4-(3-methylbutyl)benzene;1-methyl-2-(3-methylbutyl)benzene;1-methyl-3-(3-methylbutyl)benzene;6-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-2,3-dihydro-1H-indole;6-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-1H-indene;5-propan-2-yl-3H-indole?
The canonical SMILES for 1-tert-butyl-4-(3-methylbutyl)benzene;3,3-dimethyl-6-propan-2-yl-1H-inden-2-one;3,3-dimethyl-5-propan-2-yl-1H-indol-2-one;1-ethyl-4-(3-methylbutyl)benzene;1-methyl-2-(3-methylbutyl)benzene;1-methyl-3-(3-methylbutyl)benzene;6-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-2,3-dihydro-1H-indole;6-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-1H-indene;5-propan-2-yl-3H-indole is CC(C)CCc1ccc(C(C)(C)C)cc1.CC(C)c1ccc2[nH]c(=O)oc2c1.CC(C)c1ccc2c(c1)C(=O)NC2.CC(C)c1ccc2c(c1)C(C)(C)C(=O)N2.CC(C)c1ccc2c(c1)CC(=O)C2(C)C.CC(C)c1ccc2c(c1)CC=C2.CC(C)c1ccc2c(c1)CC=N2.CC(C)c1ccc2c(c1)CCN2.CCc1ccc(CCC(C)C)cc1.Cc1cccc(CCC(C)C)c1.Cc1ccccc1CCC(C)C.
What is the InChIKey of 1-tert-butyl-4-(3-methylbutyl)benzene;3,3-dimethyl-6-propan-2-yl-1H-inden-2-one;3,3-dimethyl-5-propan-2-yl-1H-indol-2-one;1-ethyl-4-(3-methylbutyl)benzene;1-methyl-2-(3-methylbutyl)benzene;1-methyl-3-(3-methylbutyl)benzene;6-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-2,3-dihydro-1H-indole;6-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-1H-indene;5-propan-2-yl-3H-indole?
The InChIKey is KVFXWGPQSSRUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24.C14H18O.C13H17NO.C13H20.C12H14.2C12H18.C11H13NO.C11H15N.C11H13N.C10H11NO2/c1-12(2)6-7-13-8-10-14(11-9-13)15(3,4)5;1-9(2)10-5-6-12-11(7-10)8-13(15)14(12,3)4;1-8(2)9-5-6-11-10(7-9)13(3,4)12(15)14-11;1-4-12-7-9-13(10-8-12)6-5-11(2)3;1-9(2)11-7-6-10-4-3-5-12(10)8-11;1-10(2)7-8-12-6-4-5-11(3)9-12;1-10(2)8-9-12-7-5-4-6-11(12)3;1-7(2)8-3-4-9-6-12-11(13)10(9)5-8;2*1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-6(2)7-3-4-8-9(5-7)13-10(12)11-8/h8-12H,6-7H2,1-5H3;5-7,9H,8H2,1-4H3;5-8H,1-4H3,(H,14,15);7-11H,4-6H2,1-3H3;3-4,6-9H,5H2,1-2H3;4-6,9-10H,7-8H2,1-3H3;4-7,10H,8-9H2,1-3H3;3-5,7H,6H2,1-2H3,(H,12,13);3-4,7-8,12H,5-6H2,1-2H3;3-4,6-8H,5H2,1-2H3;3-6H,1-2H3,(H,11,12).
What are the key properties of 1-tert-butyl-4-(3-methylbutyl)benzene;3,3-dimethyl-6-propan-2-yl-1H-inden-2-one;3,3-dimethyl-5-propan-2-yl-1H-indol-2-one;1-ethyl-4-(3-methylbutyl)benzene;1-methyl-2-(3-methylbutyl)benzene;1-methyl-3-(3-methylbutyl)benzene;6-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-2,3-dihydro-1H-indole;6-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-1H-indene;5-propan-2-yl-3H-indole?
1-tert-butyl-4-(3-methylbutyl)benzene;3,3-dimethyl-6-propan-2-yl-1H-inden-2-one;3,3-dimethyl-5-propan-2-yl-1H-indol-2-one;1-ethyl-4-(3-methylbutyl)benzene;1-methyl-2-(3-methylbutyl)benzene;1-methyl-3-(3-methylbutyl)benzene;6-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-2,3-dihydro-1H-indole;6-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-1H-indene;5-propan-2-yl-3H-indole has a molecular weight of 1941.95 g/mol, XLogP of 35.35, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(3-methylbutyl)benzene;3,3-dimethyl-6-propan-2-yl-1H-inden-2-one;3,3-dimethyl-5-propan-2-yl-1H-indol-2-one;1-ethyl-4-(3-methylbutyl)benzene;1-methyl-2-(3-methylbutyl)benzene;1-methyl-3-(3-methylbutyl)benzene;6-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-2,3-dihydro-1H-indole;6-propan-2-yl-2,3-dihydroisoindol-1-one;6-propan-2-yl-1H-indene;5-propan-2-yl-3H-indole is sourced from PubChem (CID 159250548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).