6-bromo-3-cyclohexyl-1-methylindole;6-bromo-1-methyl-3-(1-methylpiperidin-4-yl)indole;tert-butyl 4-(6-bromo-1-methylindol-3-yl)piperidine-1-carboxylate

C49H62Br3N5O2 — CID 158719398

IUPAC6-bromo-3-cyclohexyl-1-methylindole;6-bromo-1-methyl-3-(1-methylpiperidin-4-yl)indole;tert-butyl 4-(6-bromo-1-methylindol-3-yl)piperidine-1-carboxylate
SMILESCN1CCC(c2cn(C)c3cc(Br)ccc23)CC1.Cn1cc(C2CCCCC2)c2ccc(Br)cc21.Cn1cc(C2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Br)cc21
InChIInChI=1S/C19H25BrN2O2.C15H19BrN2.C15H18BrN/c1-19(2,3)24-18(23)22-9-7-13(8-10-22)16-12-21(4)17-11-14(20)5-6-15(16)17;1-17-7-5-11(6-8-17)14-10-18(2)15-9-12(16)3-4-13(14)15;1-17-10-14(11-5-3-2-4-6-11)13-8-7-12(16)9-15(13)17/h5-6,11-13H,7-10H2,1-4H3;3-4,9-11H,5-8H2,1-2H3;7-11H,2-6H2,1H3
InChIKeyIJSJBICOSHJUPL-UHFFFAOYSA-N
MW992.78 g/mol
LogP13.79
Rot. Bonds3

About 6-bromo-3-cyclohexyl-1-methylindole;6-bromo-1-methyl-3-(1-methylpiperidin-4-yl)indole;tert-butyl 4-(6-bromo-1-methylindol-3-yl)piperidine-1-carboxylate

6-bromo-3-cyclohexyl-1-methylindole;6-bromo-1-methyl-3-(1-methylpiperidin-4-yl)indole;tert-butyl 4-(6-bromo-1-methylindol-3-yl)piperidine-1-carboxylate (PubChem CID 158719398) has the molecular formula C49H62Br3N5O2 and a molecular weight of 992.78 g/mol. Its IUPAC name is 6-bromo-3-cyclohexyl-1-methylindole;6-bromo-1-methyl-3-(1-methylpiperidin-4-yl)indole;tert-butyl 4-(6-bromo-1-methylindol-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name6-bromo-3-cyclohexyl-1-methylindole;6-bromo-1-methyl-3-(1-methylpiperidin-4-yl)indole;tert-butyl 4-(6-bromo-1-methylindol-3-yl)piperidine-1-carboxylate
PubChem CID158719398
Molecular FormulaC49H62Br3N5O2
Molecular Weight992.78 g/mol
Exact Mass989.25
IUPAC Name6-bromo-3-cyclohexyl-1-methylindole;6-bromo-1-methyl-3-(1-methylpiperidin-4-yl)indole;tert-butyl 4-(6-bromo-1-methylindol-3-yl)piperidine-1-carboxylate
SMILESCN1CCC(c2cn(C)c3cc(Br)ccc23)CC1.Cn1cc(C2CCCCC2)c2ccc(Br)cc21.Cn1cc(C2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Br)cc21
InChIInChI=1S/C19H25BrN2O2.C15H19BrN2.C15H18BrN/c1-19(2,3)24-18(23)22-9-7-13(8-10-22)16-12-21(4)17-11-14(20)5-6-15(16)17;1-17-7-5-11(6-8-17)14-10-18(2)15-9-12(16)3-4-13(14)15;1-17-10-14(11-5-3-2-4-6-11)13-8-7-12(16)9-15(13)17/h5-6,11-13H,7-10H2,1-4H3;3-4,9-11H,5-8H2,1-2H3;7-11H,2-6H2,1H3
InChIKeyIJSJBICOSHJUPL-UHFFFAOYSA-N
XLogP13.79
TPSA47.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.78
LogP ≤ 513.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-bromo-3-cyclohexyl-1-methylindole;6-bromo-1-methyl-3-(1-methylpiperidin-4-yl)indole;tert-butyl 4-(6-bromo-1-methylindol-3-yl)piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[2,2-bis(6-bromo-1H-indol-3-yl)ethyl]carbamate
CID 401205
ethyl (3E,5E)-3,5-bis[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-4-oxopiperidine-1-carboxylate
CID 127027185
tert-butyl 7-bromo-5H-pyrido[4,3-b]indole-5-carboxylate
CID 117977465
(e)-1-[(4-Bromophenyl)-1-(t-butoxycarbonylhydrazono)methyl]bis(1-methyl-1h-indol-3-yl)methane
CID 138403104
(z)-1-[(4-Bromophenyl)-1-(t-butoxycarbonylhydrazono)methyl]bis(1-methyl-1h-indol-3-yl)methane
CID 138403105
tert-butyl 6-bromo-3-[(E,1S)-1,3-diphenylprop-2-enyl]indole-1-carboxylate
CID 139037246
Tert-butyl 3-[2-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]piperazin-1-yl]ethyl]indole-1-carboxylate
CID 162405648
3-[(Z)-[(2S,3R)-2-(4-bromo-1-methylindol-3-yl)-3-(4-bromophenyl)cyclobutylidene]methyl]-1,3-oxazolidin-2-one
CID 168303802
acetonitrile;tert-butyl 6-bromo-3-[(1R,2R)-3-(6-bromo-1H-indol-3-yl)-1-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate
CID 168334911
bis(acetonitrile);bis(tert-butyl 6-bromo-3-[(1S,2S)-3-(6-bromo-1H-indol-3-yl)-1-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate)
CID 168334913
Tert-butyl 3-[1-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]pyrrol-3-yl]indole-1-carboxylate
CID 9871031
Tert-butyl 5-bromo-3-[[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 16749306

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-cyclohexyl-1-methylindole;6-bromo-1-methyl-3-(1-methylpiperidin-4-yl)indole;tert-butyl 4-(6-bromo-1-methylindol-3-yl)piperidine-1-carboxylate?
The IUPAC name of 6-bromo-3-cyclohexyl-1-methylindole;6-bromo-1-methyl-3-(1-methylpiperidin-4-yl)indole;tert-butyl 4-(6-bromo-1-methylindol-3-yl)piperidine-1-carboxylate (CID 158719398) is 6-bromo-3-cyclohexyl-1-methylindole;6-bromo-1-methyl-3-(1-methylpiperidin-4-yl)indole;tert-butyl 4-(6-bromo-1-methylindol-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for 6-bromo-3-cyclohexyl-1-methylindole;6-bromo-1-methyl-3-(1-methylpiperidin-4-yl)indole;tert-butyl 4-(6-bromo-1-methylindol-3-yl)piperidine-1-carboxylate?
The canonical SMILES for 6-bromo-3-cyclohexyl-1-methylindole;6-bromo-1-methyl-3-(1-methylpiperidin-4-yl)indole;tert-butyl 4-(6-bromo-1-methylindol-3-yl)piperidine-1-carboxylate is CN1CCC(c2cn(C)c3cc(Br)ccc23)CC1.Cn1cc(C2CCCCC2)c2ccc(Br)cc21.Cn1cc(C2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Br)cc21.
What is the InChIKey of 6-bromo-3-cyclohexyl-1-methylindole;6-bromo-1-methyl-3-(1-methylpiperidin-4-yl)indole;tert-butyl 4-(6-bromo-1-methylindol-3-yl)piperidine-1-carboxylate?
The InChIKey is IJSJBICOSHJUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2O2.C15H19BrN2.C15H18BrN/c1-19(2,3)24-18(23)22-9-7-13(8-10-22)16-12-21(4)17-11-14(20)5-6-15(16)17;1-17-7-5-11(6-8-17)14-10-18(2)15-9-12(16)3-4-13(14)15;1-17-10-14(11-5-3-2-4-6-11)13-8-7-12(16)9-15(13)17/h5-6,11-13H,7-10H2,1-4H3;3-4,9-11H,5-8H2,1-2H3;7-11H,2-6H2,1H3.
What are the key properties of 6-bromo-3-cyclohexyl-1-methylindole;6-bromo-1-methyl-3-(1-methylpiperidin-4-yl)indole;tert-butyl 4-(6-bromo-1-methylindol-3-yl)piperidine-1-carboxylate?
6-bromo-3-cyclohexyl-1-methylindole;6-bromo-1-methyl-3-(1-methylpiperidin-4-yl)indole;tert-butyl 4-(6-bromo-1-methylindol-3-yl)piperidine-1-carboxylate has a molecular weight of 992.78 g/mol, XLogP of 13.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-cyclohexyl-1-methylindole;6-bromo-1-methyl-3-(1-methylpiperidin-4-yl)indole;tert-butyl 4-(6-bromo-1-methylindol-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 158719398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).