5-bromo-3-(2,2-dimethylpropyl)-1H-indole;2-(5,5-dimethylhexylcarbamoyloxy)ethyl-trimethylazanium;3-(2,2-dimethylpropyl)-1H-indol-5-amine;3-(2,2-dimethylpropyl)-1H-indol-5-ol;3-(2,2-dimethylpropyl)-5-methyl-1H-indole;4-[4-(2,2-dimethylpropyl)phenoxy]butyl-trimethylazanium;3-[4-(2,2-dimethylpropyl)phenoxy]-N-methylpropan-1-amine;3-[4-(2,2-dimethylpropyl)phenoxy]propan-1-amine;methane

C122H213BrN10O6+2 — CID 159233035

IUPAC5-bromo-3-(2,2-dimethylpropyl)-1H-indole;2-(5,5-dimethylhexylcarbamoyloxy)ethyl-trimethylazanium;3-(2,2-dimethylpropyl)-1H-indol-5-amine;3-(2,2-dimethylpropyl)-1H-indol-5-ol;3-(2,2-dimethylpropyl)-5-methyl-1H-indole;4-[4-(2,2-dimethylpropyl)phenoxy]butyl-trimethylazanium;3-[4-(2,2-dimethylpropyl)phenoxy]-N-methylpropan-1-amine;3-[4-(2,2-dimethylpropyl)phenoxy]propan-1-amine;methane
SMILESC.C.C.C.C.C.C.C.CC(C)(C)CCCCNC(=O)OCC[N+](C)(C)C.CC(C)(C)Cc1c[nH]c2ccc(Br)cc12.CC(C)(C)Cc1c[nH]c2ccc(N)cc12.CC(C)(C)Cc1c[nH]c2ccc(O)cc12.CC(C)(C)Cc1ccc(OCCCC[N+](C)(C)C)cc1.CC(C)(C)Cc1ccc(OCCCN)cc1.CNCCCOc1ccc(CC(C)(C)C)cc1.Cc1ccc2[nH]cc(CC(C)(C)C)c2c1
InChIInChI=1S/C18H32NO.C15H25NO.C14H30N2O2.C14H23NO.C14H19N.C13H16BrN.C13H18N2.C13H17NO.8CH4/c1-18(2,3)15-16-9-11-17(12-10-16)20-14-8-7-13-19(4,5)6;1-15(2,3)12-13-6-8-14(9-7-13)17-11-5-10-16-4;1-14(2,3)9-7-8-10-15-13(17)18-12-11-16(4,5)6;1-14(2,3)11-12-5-7-13(8-6-12)16-10-4-9-15;1-10-5-6-13-12(7-10)11(9-15-13)8-14(2,3)4;2*1-13(2,3)7-9-8-15-12-5-4-10(14)6-11(9)12;1-13(2,3)7-9-8-14-12-5-4-10(15)6-11(9)12;;;;;;;;/h9-12H,7-8,13-15H2,1-6H3;6-9,16H,5,10-12H2,1-4H3;7-12H2,1-6H3;5-8H,4,9-11,15H2,1-3H3;5-7,9,15H,8H2,1-4H3;4-6,8,15H,7H2,1-3H3;4-6,8,15H,7,14H2,1-3H3;4-6,8,14-15H,7H2,1-3H3;8*1H4/q+1;;;;;;;;;;;;;;;/p+1
InChIKeyJOQQLPJNTRSUKP-UHFFFAOYSA-O
MW1996.01 g/mol
LogP33.52
Rot. Bonds29

About 5-bromo-3-(2,2-dimethylpropyl)-1H-indole;2-(5,5-dimethylhexylcarbamoyloxy)ethyl-trimethylazanium;3-(2,2-dimethylpropyl)-1H-indol-5-amine;3-(2,2-dimethylpropyl)-1H-indol-5-ol;3-(2,2-dimethylpropyl)-5-methyl-1H-indole;4-[4-(2,2-dimethylpropyl)phenoxy]butyl-trimethylazanium;3-[4-(2,2-dimethylpropyl)phenoxy]-N-methylpropan-1-amine;3-[4-(2,2-dimethylpropyl)phenoxy]propan-1-amine;methane

5-bromo-3-(2,2-dimethylpropyl)-1H-indole;2-(5,5-dimethylhexylcarbamoyloxy)ethyl-trimethylazanium;3-(2,2-dimethylpropyl)-1H-indol-5-amine;3-(2,2-dimethylpropyl)-1H-indol-5-ol;3-(2,2-dimethylpropyl)-5-methyl-1H-indole;4-[4-(2,2-dimethylpropyl)phenoxy]butyl-trimethylazanium;3-[4-(2,2-dimethylpropyl)phenoxy]-N-methylpropan-1-amine;3-[4-(2,2-dimethylpropyl)phenoxy]propan-1-amine;methane (PubChem CID 159233035) has the molecular formula C122H213BrN10O6+2 and a molecular weight of 1996.01 g/mol. Its IUPAC name is 5-bromo-3-(2,2-dimethylpropyl)-1H-indole;2-(5,5-dimethylhexylcarbamoyloxy)ethyl-trimethylazanium;3-(2,2-dimethylpropyl)-1H-indol-5-amine;3-(2,2-dimethylpropyl)-1H-indol-5-ol;3-(2,2-dimethylpropyl)-5-methyl-1H-indole;4-[4-(2,2-dimethylpropyl)phenoxy]butyl-trimethylazanium;3-[4-(2,2-dimethylpropyl)phenoxy]-N-methylpropan-1-amine;3-[4-(2,2-dimethylpropyl)phenoxy]propan-1-amine;methane.

Molecular Properties

Compound Name5-bromo-3-(2,2-dimethylpropyl)-1H-indole;2-(5,5-dimethylhexylcarbamoyloxy)ethyl-trimethylazanium;3-(2,2-dimethylpropyl)-1H-indol-5-amine;3-(2,2-dimethylpropyl)-1H-indol-5-ol;3-(2,2-dimethylpropyl)-5-methyl-1H-indole;4-[4-(2,2-dimethylpropyl)phenoxy]butyl-trimethylazanium;3-[4-(2,2-dimethylpropyl)phenoxy]-N-methylpropan-1-amine;3-[4-(2,2-dimethylpropyl)phenoxy]propan-1-amine;methane
PubChem CID159233035
Molecular FormulaC122H213BrN10O6+2
Molecular Weight1996.01 g/mol
Exact Mass1993.58
IUPAC Name5-bromo-3-(2,2-dimethylpropyl)-1H-indole;2-(5,5-dimethylhexylcarbamoyloxy)ethyl-trimethylazanium;3-(2,2-dimethylpropyl)-1H-indol-5-amine;3-(2,2-dimethylpropyl)-1H-indol-5-ol;3-(2,2-dimethylpropyl)-5-methyl-1H-indole;4-[4-(2,2-dimethylpropyl)phenoxy]butyl-trimethylazanium;3-[4-(2,2-dimethylpropyl)phenoxy]-N-methylpropan-1-amine;3-[4-(2,2-dimethylpropyl)phenoxy]propan-1-amine;methane
SMILESC.C.C.C.C.C.C.C.CC(C)(C)CCCCNC(=O)OCC[N+](C)(C)C.CC(C)(C)Cc1c[nH]c2ccc(Br)cc12.CC(C)(C)Cc1c[nH]c2ccc(N)cc12.CC(C)(C)Cc1c[nH]c2ccc(O)cc12.CC(C)(C)Cc1ccc(OCCCC[N+](C)(C)C)cc1.CC(C)(C)Cc1ccc(OCCCN)cc1.CNCCCOc1ccc(CC(C)(C)C)cc1.Cc1ccc2[nH]cc(CC(C)(C)C)c2c1
InChIInChI=1S/C18H32NO.C15H25NO.C14H30N2O2.C14H23NO.C14H19N.C13H16BrN.C13H18N2.C13H17NO.8CH4/c1-18(2,3)15-16-9-11-17(12-10-16)20-14-8-7-13-19(4,5)6;1-15(2,3)12-13-6-8-14(9-7-13)17-11-5-10-16-4;1-14(2,3)9-7-8-10-15-13(17)18-12-11-16(4,5)6;1-14(2,3)11-12-5-7-13(8-6-12)16-10-4-9-15;1-10-5-6-13-12(7-10)11(9-15-13)8-14(2,3)4;2*1-13(2,3)7-9-8-15-12-5-4-10(14)6-11(9)12;1-13(2,3)7-9-8-14-12-5-4-10(15)6-11(9)12;;;;;;;;/h9-12H,7-8,13-15H2,1-6H3;6-9,16H,5,10-12H2,1-4H3;7-12H2,1-6H3;5-8H,4,9-11,15H2,1-3H3;5-7,9,15H,8H2,1-4H3;4-6,8,15H,7H2,1-3H3;4-6,8,15H,7,14H2,1-3H3;4-6,8,14-15H,7H2,1-3H3;8*1H4/q+1;;;;;;;;;;;;;;;/p+1
InChIKeyJOQQLPJNTRSUKP-UHFFFAOYSA-O
XLogP33.52
TPSA213.48 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001996.01
LogP ≤ 533.52
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(5,5-dimethylhexylcarbamoyloxy)ethyl-trimethylazanium;3-(2,2-dimethylpropyl)-1H-indol-5-amine;3-(2,2-dimethylpropyl)-5-isocyano-1H-indole;3-(2,2-dimethylpropyl)-5-methyl-1H-indole;4-[4-(2,2-dimethylpropyl)phenoxy]butyl-trimethylazanium;3-[4-(2,2-dimethylpropyl)phenoxy]-N-methylpropan-1-amine;3-[4-(2,2-dimethylpropyl)phenoxy]propan-1-amine
CID 157300750
2-[6-[[4-[[3-(2-aminoethyl)-1H-indol-5-yl]oxymethyl]phenyl]methoxy]-3H-inden-1-yl]ethanamine;1,4-bis(bromomethyl)benzene;tert-butyl N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]carbamate;3-propyl-1H-indol-5-ol;dihydrochloride
CID 157737672
2-(5,5-dimethylhexylcarbamoyloxy)ethyl-trimethylazanium;3-(2,2-dimethylpropyl)-1H-indol-5-amine;3-(2,2-dimethylpropyl)-5-methyl-1H-indole;4-[4-(2,2-dimethylpropyl)phenoxy]butyl-trimethylazanium;3-[4-(2,2-dimethylpropyl)phenoxy]-N-methylpropan-1-amine;3-[4-(2,2-dimethylpropyl)phenoxy]propan-1-amine
CID 157760626
3-tert-butyl-1H-indol-5-amine;3-tert-butyl-5-isocyano-1H-indole;3-tert-butyl-5-methyl-1H-indole;2-(5,5-dimethylhexylcarbamoyloxy)ethyl-trimethylazanium;4-[4-(2,2-dimethylpropyl)phenoxy]butyl-trimethylazanium;3-[4-(2,2-dimethylpropyl)phenoxy]-N-methylpropan-1-amine;3-[4-(2,2-dimethylpropyl)phenoxy]propan-1-amine
CID 158300269
tert-butyl N-[2-(benzylamino)-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(benzylamino)-2-(1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(benzylamino)-2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate
CID 158697118
5-bromo-2-(1H-indol-3-yl)-3,3-dimethyl-1,2-dihydroindole;2-[2-(6-bromo-1H-indol-2-yl)ethyl]-6-methyl-1H-indole;ethyl 2-[2-(1H-indol-3-yl)-3,3-dimethyl-2H-indol-1-yl]acetate;2-(3H-inden-1-yl)-5-methoxy-1H-indole;2-(1H-indol-3-yl)-3,3-dimethyl-1-[(4-methylphenyl)methyl]-2H-indole;2-(5-methyl-1H-indol-3-yl)spiro[1,2-dihydroindole-3,1'-cyclohexane]
CID 159484143
5-bromo-1H-indole;(2S)-3-[1-[(2S)-2,3-dihydroxypropyl]-5-[4-(4-fluorophenoxy)phenyl]indol-3-yl]propane-1,2-diol;5-[4-(4-fluorophenoxy)phenyl]-1,3-bis(prop-2-enyl)indole;[4-(4-fluorophenoxy)phenyl]boronic acid;5-[4-(4-fluorophenoxy)phenyl]-1H-indole
CID 160335375

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2,2-dimethylpropyl)-1H-indole;2-(5,5-dimethylhexylcarbamoyloxy)ethyl-trimethylazanium;3-(2,2-dimethylpropyl)-1H-indol-5-amine;3-(2,2-dimethylpropyl)-1H-indol-5-ol;3-(2,2-dimethylpropyl)-5-methyl-1H-indole;4-[4-(2,2-dimethylpropyl)phenoxy]butyl-trimethylazanium;3-[4-(2,2-dimethylpropyl)phenoxy]-N-methylpropan-1-amine;3-[4-(2,2-dimethylpropyl)phenoxy]propan-1-amine;methane?
The IUPAC name of 5-bromo-3-(2,2-dimethylpropyl)-1H-indole;2-(5,5-dimethylhexylcarbamoyloxy)ethyl-trimethylazanium;3-(2,2-dimethylpropyl)-1H-indol-5-amine;3-(2,2-dimethylpropyl)-1H-indol-5-ol;3-(2,2-dimethylpropyl)-5-methyl-1H-indole;4-[4-(2,2-dimethylpropyl)phenoxy]butyl-trimethylazanium;3-[4-(2,2-dimethylpropyl)phenoxy]-N-methylpropan-1-amine;3-[4-(2,2-dimethylpropyl)phenoxy]propan-1-amine;methane (CID 159233035) is 5-bromo-3-(2,2-dimethylpropyl)-1H-indole;2-(5,5-dimethylhexylcarbamoyloxy)ethyl-trimethylazanium;3-(2,2-dimethylpropyl)-1H-indol-5-amine;3-(2,2-dimethylpropyl)-1H-indol-5-ol;3-(2,2-dimethylpropyl)-5-methyl-1H-indole;4-[4-(2,2-dimethylpropyl)phenoxy]butyl-trimethylazanium;3-[4-(2,2-dimethylpropyl)phenoxy]-N-methylpropan-1-amine;3-[4-(2,2-dimethylpropyl)phenoxy]propan-1-amine;methane.
What is the SMILES notation for 5-bromo-3-(2,2-dimethylpropyl)-1H-indole;2-(5,5-dimethylhexylcarbamoyloxy)ethyl-trimethylazanium;3-(2,2-dimethylpropyl)-1H-indol-5-amine;3-(2,2-dimethylpropyl)-1H-indol-5-ol;3-(2,2-dimethylpropyl)-5-methyl-1H-indole;4-[4-(2,2-dimethylpropyl)phenoxy]butyl-trimethylazanium;3-[4-(2,2-dimethylpropyl)phenoxy]-N-methylpropan-1-amine;3-[4-(2,2-dimethylpropyl)phenoxy]propan-1-amine;methane?
The canonical SMILES for 5-bromo-3-(2,2-dimethylpropyl)-1H-indole;2-(5,5-dimethylhexylcarbamoyloxy)ethyl-trimethylazanium;3-(2,2-dimethylpropyl)-1H-indol-5-amine;3-(2,2-dimethylpropyl)-1H-indol-5-ol;3-(2,2-dimethylpropyl)-5-methyl-1H-indole;4-[4-(2,2-dimethylpropyl)phenoxy]butyl-trimethylazanium;3-[4-(2,2-dimethylpropyl)phenoxy]-N-methylpropan-1-amine;3-[4-(2,2-dimethylpropyl)phenoxy]propan-1-amine;methane is C.C.C.C.C.C.C.C.CC(C)(C)CCCCNC(=O)OCC[N+](C)(C)C.CC(C)(C)Cc1c[nH]c2ccc(Br)cc12.CC(C)(C)Cc1c[nH]c2ccc(N)cc12.CC(C)(C)Cc1c[nH]c2ccc(O)cc12.CC(C)(C)Cc1ccc(OCCCC[N+](C)(C)C)cc1.CC(C)(C)Cc1ccc(OCCCN)cc1.CNCCCOc1ccc(CC(C)(C)C)cc1.Cc1ccc2[nH]cc(CC(C)(C)C)c2c1.
What is the InChIKey of 5-bromo-3-(2,2-dimethylpropyl)-1H-indole;2-(5,5-dimethylhexylcarbamoyloxy)ethyl-trimethylazanium;3-(2,2-dimethylpropyl)-1H-indol-5-amine;3-(2,2-dimethylpropyl)-1H-indol-5-ol;3-(2,2-dimethylpropyl)-5-methyl-1H-indole;4-[4-(2,2-dimethylpropyl)phenoxy]butyl-trimethylazanium;3-[4-(2,2-dimethylpropyl)phenoxy]-N-methylpropan-1-amine;3-[4-(2,2-dimethylpropyl)phenoxy]propan-1-amine;methane?
The InChIKey is JOQQLPJNTRSUKP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H32NO.C15H25NO.C14H30N2O2.C14H23NO.C14H19N.C13H16BrN.C13H18N2.C13H17NO.8CH4/c1-18(2,3)15-16-9-11-17(12-10-16)20-14-8-7-13-19(4,5)6;1-15(2,3)12-13-6-8-14(9-7-13)17-11-5-10-16-4;1-14(2,3)9-7-8-10-15-13(17)18-12-11-16(4,5)6;1-14(2,3)11-12-5-7-13(8-6-12)16-10-4-9-15;1-10-5-6-13-12(7-10)11(9-15-13)8-14(2,3)4;2*1-13(2,3)7-9-8-15-12-5-4-10(14)6-11(9)12;1-13(2,3)7-9-8-14-12-5-4-10(15)6-11(9)12;;;;;;;;/h9-12H,7-8,13-15H2,1-6H3;6-9,16H,5,10-12H2,1-4H3;7-12H2,1-6H3;5-8H,4,9-11,15H2,1-3H3;5-7,9,15H,8H2,1-4H3;4-6,8,15H,7H2,1-3H3;4-6,8,15H,7,14H2,1-3H3;4-6,8,14-15H,7H2,1-3H3;8*1H4/q+1;;;;;;;;;;;;;;;/p+1.
What are the key properties of 5-bromo-3-(2,2-dimethylpropyl)-1H-indole;2-(5,5-dimethylhexylcarbamoyloxy)ethyl-trimethylazanium;3-(2,2-dimethylpropyl)-1H-indol-5-amine;3-(2,2-dimethylpropyl)-1H-indol-5-ol;3-(2,2-dimethylpropyl)-5-methyl-1H-indole;4-[4-(2,2-dimethylpropyl)phenoxy]butyl-trimethylazanium;3-[4-(2,2-dimethylpropyl)phenoxy]-N-methylpropan-1-amine;3-[4-(2,2-dimethylpropyl)phenoxy]propan-1-amine;methane?
5-bromo-3-(2,2-dimethylpropyl)-1H-indole;2-(5,5-dimethylhexylcarbamoyloxy)ethyl-trimethylazanium;3-(2,2-dimethylpropyl)-1H-indol-5-amine;3-(2,2-dimethylpropyl)-1H-indol-5-ol;3-(2,2-dimethylpropyl)-5-methyl-1H-indole;4-[4-(2,2-dimethylpropyl)phenoxy]butyl-trimethylazanium;3-[4-(2,2-dimethylpropyl)phenoxy]-N-methylpropan-1-amine;3-[4-(2,2-dimethylpropyl)phenoxy]propan-1-amine;methane has a molecular weight of 1996.01 g/mol, XLogP of 33.52, 29 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2,2-dimethylpropyl)-1H-indole;2-(5,5-dimethylhexylcarbamoyloxy)ethyl-trimethylazanium;3-(2,2-dimethylpropyl)-1H-indol-5-amine;3-(2,2-dimethylpropyl)-1H-indol-5-ol;3-(2,2-dimethylpropyl)-5-methyl-1H-indole;4-[4-(2,2-dimethylpropyl)phenoxy]butyl-trimethylazanium;3-[4-(2,2-dimethylpropyl)phenoxy]-N-methylpropan-1-amine;3-[4-(2,2-dimethylpropyl)phenoxy]propan-1-amine;methane is sourced from PubChem (CID 159233035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).