tert-butyl 7-(bromomethyl)indole-1-carboxylate;tert-butyl 7-methylindole-1-carboxylate;tert-butyl 7-(methylsulfanylmethyl)indole-1-carboxylate;7-methyl-1H-indole;7-(methylsulfanylmethyl)-1H-indole

C62H72BrN5O6S2 — CID 158070662

IUPACtert-butyl 7-(bromomethyl)indole-1-carboxylate;tert-butyl 7-methylindole-1-carboxylate;tert-butyl 7-(methylsulfanylmethyl)indole-1-carboxylate;7-methyl-1H-indole;7-(methylsulfanylmethyl)-1H-indole
SMILESCC(C)(C)OC(=O)n1ccc2cccc(CBr)c21.CSCc1cccc2cc[nH]c12.CSCc1cccc2ccn(C(=O)OC(C)(C)C)c12.Cc1cccc2cc[nH]c12.Cc1cccc2ccn(C(=O)OC(C)(C)C)c12
InChIInChI=1S/C15H19NO2S.C14H16BrNO2.C14H17NO2.C10H11NS.C9H9N/c1-15(2,3)18-14(17)16-9-8-11-6-5-7-12(10-19-4)13(11)16;1-14(2,3)18-13(17)16-8-7-10-5-4-6-11(9-15)12(10)16;1-10-6-5-7-11-8-9-15(12(10)11)13(16)17-14(2,3)4;1-12-7-9-4-2-3-8-5-6-11-10(8)9;1-7-3-2-4-8-5-6-10-9(7)8/h5-9H,10H2,1-4H3;4-8H,9H2,1-3H3;5-9H,1-4H3;2-6,11H,7H2,1H3;2-6,10H,1H3
InChIKeyFLTZFSCBOGMRDS-UHFFFAOYSA-N
MW1127.32 g/mol
LogP17.85
Rot. Bonds5

About tert-butyl 7-(bromomethyl)indole-1-carboxylate;tert-butyl 7-methylindole-1-carboxylate;tert-butyl 7-(methylsulfanylmethyl)indole-1-carboxylate;7-methyl-1H-indole;7-(methylsulfanylmethyl)-1H-indole

tert-butyl 7-(bromomethyl)indole-1-carboxylate;tert-butyl 7-methylindole-1-carboxylate;tert-butyl 7-(methylsulfanylmethyl)indole-1-carboxylate;7-methyl-1H-indole;7-(methylsulfanylmethyl)-1H-indole (PubChem CID 158070662) has the molecular formula C62H72BrN5O6S2 and a molecular weight of 1127.32 g/mol. Its IUPAC name is tert-butyl 7-(bromomethyl)indole-1-carboxylate;tert-butyl 7-methylindole-1-carboxylate;tert-butyl 7-(methylsulfanylmethyl)indole-1-carboxylate;7-methyl-1H-indole;7-(methylsulfanylmethyl)-1H-indole.

Molecular Properties

Compound Nametert-butyl 7-(bromomethyl)indole-1-carboxylate;tert-butyl 7-methylindole-1-carboxylate;tert-butyl 7-(methylsulfanylmethyl)indole-1-carboxylate;7-methyl-1H-indole;7-(methylsulfanylmethyl)-1H-indole
PubChem CID158070662
Molecular FormulaC62H72BrN5O6S2
Molecular Weight1127.32 g/mol
Exact Mass1125.41
IUPAC Nametert-butyl 7-(bromomethyl)indole-1-carboxylate;tert-butyl 7-methylindole-1-carboxylate;tert-butyl 7-(methylsulfanylmethyl)indole-1-carboxylate;7-methyl-1H-indole;7-(methylsulfanylmethyl)-1H-indole
SMILESCC(C)(C)OC(=O)n1ccc2cccc(CBr)c21.CSCc1cccc2cc[nH]c12.CSCc1cccc2ccn(C(=O)OC(C)(C)C)c12.Cc1cccc2cc[nH]c12.Cc1cccc2ccn(C(=O)OC(C)(C)C)c12
InChIInChI=1S/C15H19NO2S.C14H16BrNO2.C14H17NO2.C10H11NS.C9H9N/c1-15(2,3)18-14(17)16-9-8-11-6-5-7-12(10-19-4)13(11)16;1-14(2,3)18-13(17)16-8-7-10-5-4-6-11(9-15)12(10)16;1-10-6-5-7-11-8-9-15(12(10)11)13(16)17-14(2,3)4;1-12-7-9-4-2-3-8-5-6-11-10(8)9;1-7-3-2-4-8-5-6-10-9(7)8/h5-9H,10H2,1-4H3;4-8H,9H2,1-3H3;5-9H,1-4H3;2-6,11H,7H2,1H3;2-6,10H,1H3
InChIKeyFLTZFSCBOGMRDS-UHFFFAOYSA-N
XLogP17.85
TPSA125.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001127.32
LogP ≤ 517.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl 7-(bromomethyl)indole-1-carboxylate;tert-butyl 7-methylindole-1-carboxylate;tert-butyl 7-(methylsulfanylmethyl)indole-1-carboxylate;7-methyl-1H-indole;7-(methylsulfanylmethyl)-1H-indole with MolForge

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Related Compounds

tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole
CID 158779543
tert-butyl (2S)-2-[[6-fluoro-1-[2-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethyl]indol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;6-fluoro-1-[2-[6-fluoro-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-1-yl]ethyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]indole;2,2,2-trifluoro-1-[(2S)-2-[[6-fluoro-1-[2-[6-fluoro-3-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]indol-1-yl]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]ethanone
CID 161779924
3-[3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indol-1-yl]propan-1-amine;methyl 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate
CID 91547671
tert-butyl N-ethyl-N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]carbamate;N-ethyl-4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexan-1-amine
CID 123607031
5-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;1-[5-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone;1-[3-[(2R)-2-(dimethylamino)butyl]-5-[(E)-3-phenylprop-1-enyl]indol-1-yl]ethanone;1-[3-[(2R)-2-(dimethylamino)butyl]-5-(3-phenylpropyl)indol-1-yl]ethanone;(2R)-N,N-dimethyl-1-[5-(3-phenylpropyl)-1H-indol-3-yl]butan-2-amine;ethenylsulfonylbenzene
CID 157057394
Tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(methylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;methanesulfonyl chloride
CID 157202819
tert-butyl 5-(bromomethyl)indole-1-carboxylate;tert-butyl 5-(carbamimidoylsulfanylmethyl)indole-1-carboxylate;tert-butyl 5-methylindole-1-carboxylate;5-methyl-1H-indene
CID 157241801
3-[(3R,4R)-1-(benzenesulfonyl)-4-(1H-indol-3-yl)pyrrolidin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;tert-butyl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate;methane
CID 157501396
tert-butyl 3-[[3-[3-(methylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(methylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole
CID 157776715
tert-butyl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate;3-[(3R,4R)-4-(1H-indol-3-yl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methane
CID 158005150
tert-butyl N-[4-(5-amino-1H-indol-3-yl)cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]-N-methylcarbamate;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N-methylcyclohexan-1-amine;methyl thiophene-2-carboximidothioate;hydrochloride;hydroiodide
CID 158395668
methyl 3-[4-(1-methoxycarbonyl-5-methylindol-3-yl)-1-methylpyrrol-3-yl]-5-methylindole-1-carboxylate;5-methyl-3-[1-methyl-4-(5-methyl-1H-indol-3-yl)pyrrol-3-yl]-1H-indole;methyl 5-methyl-3-[1-methyl-4-(5-methyl-1H-indol-3-yl)pyrrol-3-yl]indole-1-carboxylate
CID 158436624

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(bromomethyl)indole-1-carboxylate;tert-butyl 7-methylindole-1-carboxylate;tert-butyl 7-(methylsulfanylmethyl)indole-1-carboxylate;7-methyl-1H-indole;7-(methylsulfanylmethyl)-1H-indole?
The IUPAC name of tert-butyl 7-(bromomethyl)indole-1-carboxylate;tert-butyl 7-methylindole-1-carboxylate;tert-butyl 7-(methylsulfanylmethyl)indole-1-carboxylate;7-methyl-1H-indole;7-(methylsulfanylmethyl)-1H-indole (CID 158070662) is tert-butyl 7-(bromomethyl)indole-1-carboxylate;tert-butyl 7-methylindole-1-carboxylate;tert-butyl 7-(methylsulfanylmethyl)indole-1-carboxylate;7-methyl-1H-indole;7-(methylsulfanylmethyl)-1H-indole.
What is the SMILES notation for tert-butyl 7-(bromomethyl)indole-1-carboxylate;tert-butyl 7-methylindole-1-carboxylate;tert-butyl 7-(methylsulfanylmethyl)indole-1-carboxylate;7-methyl-1H-indole;7-(methylsulfanylmethyl)-1H-indole?
The canonical SMILES for tert-butyl 7-(bromomethyl)indole-1-carboxylate;tert-butyl 7-methylindole-1-carboxylate;tert-butyl 7-(methylsulfanylmethyl)indole-1-carboxylate;7-methyl-1H-indole;7-(methylsulfanylmethyl)-1H-indole is CC(C)(C)OC(=O)n1ccc2cccc(CBr)c21.CSCc1cccc2cc[nH]c12.CSCc1cccc2ccn(C(=O)OC(C)(C)C)c12.Cc1cccc2cc[nH]c12.Cc1cccc2ccn(C(=O)OC(C)(C)C)c12.
What is the InChIKey of tert-butyl 7-(bromomethyl)indole-1-carboxylate;tert-butyl 7-methylindole-1-carboxylate;tert-butyl 7-(methylsulfanylmethyl)indole-1-carboxylate;7-methyl-1H-indole;7-(methylsulfanylmethyl)-1H-indole?
The InChIKey is FLTZFSCBOGMRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S.C14H16BrNO2.C14H17NO2.C10H11NS.C9H9N/c1-15(2,3)18-14(17)16-9-8-11-6-5-7-12(10-19-4)13(11)16;1-14(2,3)18-13(17)16-8-7-10-5-4-6-11(9-15)12(10)16;1-10-6-5-7-11-8-9-15(12(10)11)13(16)17-14(2,3)4;1-12-7-9-4-2-3-8-5-6-11-10(8)9;1-7-3-2-4-8-5-6-10-9(7)8/h5-9H,10H2,1-4H3;4-8H,9H2,1-3H3;5-9H,1-4H3;2-6,11H,7H2,1H3;2-6,10H,1H3.
What are the key properties of tert-butyl 7-(bromomethyl)indole-1-carboxylate;tert-butyl 7-methylindole-1-carboxylate;tert-butyl 7-(methylsulfanylmethyl)indole-1-carboxylate;7-methyl-1H-indole;7-(methylsulfanylmethyl)-1H-indole?
tert-butyl 7-(bromomethyl)indole-1-carboxylate;tert-butyl 7-methylindole-1-carboxylate;tert-butyl 7-(methylsulfanylmethyl)indole-1-carboxylate;7-methyl-1H-indole;7-(methylsulfanylmethyl)-1H-indole has a molecular weight of 1127.32 g/mol, XLogP of 17.85, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(bromomethyl)indole-1-carboxylate;tert-butyl 7-methylindole-1-carboxylate;tert-butyl 7-(methylsulfanylmethyl)indole-1-carboxylate;7-methyl-1H-indole;7-(methylsulfanylmethyl)-1H-indole is sourced from PubChem (CID 158070662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).