1,3-dimethyl-2-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;propan-2-ylcyclohexane;4-propan-2-ylcyclohexene;3-propan-2-yl-1H-indole;2-propan-2-ylnaphthalene;2-propan-2-yl-1H-pyrrole;1-propan-2-yl-2-(trifluoromethyl)benzene

C98H136F3N3OS — CID 159242082

IUPAC1,3-dimethyl-2-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;propan-2-ylcyclohexane;4-propan-2-ylcyclohexene;3-propan-2-yl-1H-indole;2-propan-2-ylnaphthalene;2-propan-2-yl-1H-pyrrole;1-propan-2-yl-2-(trifluoromethyl)benzene
SMILESCC(C)C1CC=CCC1.CC(C)C1CCCCC1.CC(C)c1c[nH]c2ccccc12.CC(C)c1ccc2ccccc2c1.CC(C)c1ccc[nH]1.CC(C)c1ccccc1C(F)(F)F.COc1ccccc1C(C)C.Cc1cccc(C)c1C(C)C.Cc1ccsc1C(C)C.[C-]#[N+]c1ccc(C(C)C)cc1
InChIInChI=1S/C13H14.C11H13N.C11H16.C10H11F3.C10H11N.C10H14O.C9H18.C9H16.C8H12S.C7H11N/c1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-8(2)11-9(3)6-5-7-10(11)4;1-7(2)8-5-3-4-6-9(8)10(11,12)13;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)9-6-4-5-7-10(9)11-3;2*1-8(2)9-6-4-3-5-7-9;1-6(2)8-7(3)4-5-9-8;1-6(2)7-4-3-5-8-7/h3-10H,1-2H3;3-8,12H,1-2H3;5-8H,1-4H3;3-7H,1-2H3;4-8H,1-2H3;4-8H,1-3H3;8-9H,3-7H2,1-2H3;3-4,8-9H,5-7H2,1-2H3;4-6H,1-3H3;3-6,8H,1-2H3
InChIKeyKUFLKTLITLTISR-UHFFFAOYSA-N
MW1461.25 g/mol
LogP32.23
Rot. Bonds11

About 1,3-dimethyl-2-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;propan-2-ylcyclohexane;4-propan-2-ylcyclohexene;3-propan-2-yl-1H-indole;2-propan-2-ylnaphthalene;2-propan-2-yl-1H-pyrrole;1-propan-2-yl-2-(trifluoromethyl)benzene

1,3-dimethyl-2-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;propan-2-ylcyclohexane;4-propan-2-ylcyclohexene;3-propan-2-yl-1H-indole;2-propan-2-ylnaphthalene;2-propan-2-yl-1H-pyrrole;1-propan-2-yl-2-(trifluoromethyl)benzene (PubChem CID 159242082) has the molecular formula C98H136F3N3OS and a molecular weight of 1461.25 g/mol. Its IUPAC name is 1,3-dimethyl-2-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;propan-2-ylcyclohexane;4-propan-2-ylcyclohexene;3-propan-2-yl-1H-indole;2-propan-2-ylnaphthalene;2-propan-2-yl-1H-pyrrole;1-propan-2-yl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,3-dimethyl-2-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;propan-2-ylcyclohexane;4-propan-2-ylcyclohexene;3-propan-2-yl-1H-indole;2-propan-2-ylnaphthalene;2-propan-2-yl-1H-pyrrole;1-propan-2-yl-2-(trifluoromethyl)benzene
PubChem CID159242082
Molecular FormulaC98H136F3N3OS
Molecular Weight1461.25 g/mol
Exact Mass1460.04
IUPAC Name1,3-dimethyl-2-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;propan-2-ylcyclohexane;4-propan-2-ylcyclohexene;3-propan-2-yl-1H-indole;2-propan-2-ylnaphthalene;2-propan-2-yl-1H-pyrrole;1-propan-2-yl-2-(trifluoromethyl)benzene
SMILESCC(C)C1CC=CCC1.CC(C)C1CCCCC1.CC(C)c1c[nH]c2ccccc12.CC(C)c1ccc2ccccc2c1.CC(C)c1ccc[nH]1.CC(C)c1ccccc1C(F)(F)F.COc1ccccc1C(C)C.Cc1cccc(C)c1C(C)C.Cc1ccsc1C(C)C.[C-]#[N+]c1ccc(C(C)C)cc1
InChIInChI=1S/C13H14.C11H13N.C11H16.C10H11F3.C10H11N.C10H14O.C9H18.C9H16.C8H12S.C7H11N/c1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-8(2)11-9(3)6-5-7-10(11)4;1-7(2)8-5-3-4-6-9(8)10(11,12)13;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)9-6-4-5-7-10(9)11-3;2*1-8(2)9-6-4-3-5-7-9;1-6(2)8-7(3)4-5-9-8;1-6(2)7-4-3-5-8-7/h3-10H,1-2H3;3-8,12H,1-2H3;5-8H,1-4H3;3-7H,1-2H3;4-8H,1-2H3;4-8H,1-3H3;8-9H,3-7H2,1-2H3;3-4,8-9H,5-7H2,1-2H3;4-6H,1-3H3;3-6,8H,1-2H3
InChIKeyKUFLKTLITLTISR-UHFFFAOYSA-N
XLogP32.23
TPSA45.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001461.25
LogP ≤ 532.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,3-dimethyl-2-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;propan-2-ylcyclohexane;4-propan-2-ylcyclohexene;3-propan-2-yl-1H-indole;2-propan-2-ylnaphthalene;2-propan-2-yl-1H-pyrrole;1-propan-2-yl-2-(trifluoromethyl)benzene 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

2-(3,5-dimethoxyphenyl)-5-(1H-indol-5-yl)-1-methyl-3-thiophen-2-ylindole
CID 44142634
2-(3,5-dimethoxyphenyl)-5-(1H-indol-6-yl)-1-methyl-3-thiophen-2-ylindole
CID 44142637
5-(1H-indol-6-yl)-2-(4-methoxyphenyl)-1-methyl-3-(2-thiophen-3-ylethynyl)indole
CID 44142370
5-(1H-indol-5-yl)-2-(4-methoxyphenyl)-1-methyl-3-(2-thiophen-3-ylethynyl)indole
CID 44142378
5-(1H-indol-4-yl)-2-(4-methoxyphenyl)-1-methyl-3-(2-thiophen-3-ylethynyl)indole
CID 44142426
2-(3,5-dimethoxyphenyl)-5-(1H-indol-4-yl)-1-methyl-3-thiophen-2-ylindole
CID 44142633
7-fluoro-1-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)phenyl]-3-thiophen-3-yl-1H-isoquinoline
CID 53301475
5-methoxy-3-[(5-methoxy-1H-indol-3-yl)-thiophen-2-ylmethyl]-1H-indole
CID 72196926
3-[1-(5-methoxythiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-indole
CID 134944307
7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-(1H-indol-6-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine
CID 169136033
5-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-1H-indole
CID 156602537
5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]-1H-indole
CID 156602627

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;propan-2-ylcyclohexane;4-propan-2-ylcyclohexene;3-propan-2-yl-1H-indole;2-propan-2-ylnaphthalene;2-propan-2-yl-1H-pyrrole;1-propan-2-yl-2-(trifluoromethyl)benzene?
The IUPAC name of 1,3-dimethyl-2-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;propan-2-ylcyclohexane;4-propan-2-ylcyclohexene;3-propan-2-yl-1H-indole;2-propan-2-ylnaphthalene;2-propan-2-yl-1H-pyrrole;1-propan-2-yl-2-(trifluoromethyl)benzene (CID 159242082) is 1,3-dimethyl-2-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;propan-2-ylcyclohexane;4-propan-2-ylcyclohexene;3-propan-2-yl-1H-indole;2-propan-2-ylnaphthalene;2-propan-2-yl-1H-pyrrole;1-propan-2-yl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1,3-dimethyl-2-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;propan-2-ylcyclohexane;4-propan-2-ylcyclohexene;3-propan-2-yl-1H-indole;2-propan-2-ylnaphthalene;2-propan-2-yl-1H-pyrrole;1-propan-2-yl-2-(trifluoromethyl)benzene?
The canonical SMILES for 1,3-dimethyl-2-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;propan-2-ylcyclohexane;4-propan-2-ylcyclohexene;3-propan-2-yl-1H-indole;2-propan-2-ylnaphthalene;2-propan-2-yl-1H-pyrrole;1-propan-2-yl-2-(trifluoromethyl)benzene is CC(C)C1CC=CCC1.CC(C)C1CCCCC1.CC(C)c1c[nH]c2ccccc12.CC(C)c1ccc2ccccc2c1.CC(C)c1ccc[nH]1.CC(C)c1ccccc1C(F)(F)F.COc1ccccc1C(C)C.Cc1cccc(C)c1C(C)C.Cc1ccsc1C(C)C.[C-]#[N+]c1ccc(C(C)C)cc1.
What is the InChIKey of 1,3-dimethyl-2-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;propan-2-ylcyclohexane;4-propan-2-ylcyclohexene;3-propan-2-yl-1H-indole;2-propan-2-ylnaphthalene;2-propan-2-yl-1H-pyrrole;1-propan-2-yl-2-(trifluoromethyl)benzene?
The InChIKey is KUFLKTLITLTISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14.C11H13N.C11H16.C10H11F3.C10H11N.C10H14O.C9H18.C9H16.C8H12S.C7H11N/c1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-8(2)11-9(3)6-5-7-10(11)4;1-7(2)8-5-3-4-6-9(8)10(11,12)13;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)9-6-4-5-7-10(9)11-3;2*1-8(2)9-6-4-3-5-7-9;1-6(2)8-7(3)4-5-9-8;1-6(2)7-4-3-5-8-7/h3-10H,1-2H3;3-8,12H,1-2H3;5-8H,1-4H3;3-7H,1-2H3;4-8H,1-2H3;4-8H,1-3H3;8-9H,3-7H2,1-2H3;3-4,8-9H,5-7H2,1-2H3;4-6H,1-3H3;3-6,8H,1-2H3.
What are the key properties of 1,3-dimethyl-2-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;propan-2-ylcyclohexane;4-propan-2-ylcyclohexene;3-propan-2-yl-1H-indole;2-propan-2-ylnaphthalene;2-propan-2-yl-1H-pyrrole;1-propan-2-yl-2-(trifluoromethyl)benzene?
1,3-dimethyl-2-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;propan-2-ylcyclohexane;4-propan-2-ylcyclohexene;3-propan-2-yl-1H-indole;2-propan-2-ylnaphthalene;2-propan-2-yl-1H-pyrrole;1-propan-2-yl-2-(trifluoromethyl)benzene has a molecular weight of 1461.25 g/mol, XLogP of 32.23, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;propan-2-ylcyclohexane;4-propan-2-ylcyclohexene;3-propan-2-yl-1H-indole;2-propan-2-ylnaphthalene;2-propan-2-yl-1H-pyrrole;1-propan-2-yl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 159242082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).