tert-butyl 4-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)butanoate;tert-butyl N-[2-[3-cyclohexyl-2-(2-methoxyphenyl)-6-methylindol-1-yl]ethyl]carbamate;bis(carbon dioxide);(2-formylphenyl)boronic acid

C61H77BBrN3O12 — CID 157319878

IUPACtert-butyl 4-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)butanoate;tert-butyl N-[2-[3-cyclohexyl-2-(2-methoxyphenyl)-6-methylindol-1-yl]ethyl]carbamate;bis(carbon dioxide);(2-formylphenyl)boronic acid
SMILESCOc1ccccc1-c1c(C2CCCCC2)c2ccc(C)cc2n1CCNC(=O)OC(C)(C)C.Cc1ccc2c(C3CCCCC3)c(Br)n(CCCC(=O)OC(C)(C)C)c2c1.O=C=O.O=C=O.O=Cc1ccccc1B(O)O
InChIInChI=1S/C29H38N2O3.C23H32BrNO2.C7H7BO3.2CO2/c1-20-15-16-22-24(19-20)31(18-17-30-28(32)34-29(2,3)4)27(23-13-9-10-14-25(23)33-5)26(22)21-11-7-6-8-12-21;1-16-12-13-18-19(15-16)25(14-8-11-20(26)27-23(2,3)4)22(24)21(18)17-9-6-5-7-10-17;9-5-6-3-1-2-4-7(6)8(10)11;2*2-1-3/h9-10,13-16,19,21H,6-8,11-12,17-18H2,1-5H3,(H,30,32);12-13,15,17H,5-11,14H2,1-4H3;1-5,10-11H;;
InChIKeyBEAOAFFJKHEREY-UHFFFAOYSA-N
MW1135.01 g/mol
LogP12.09
Rot. Bonds13

About tert-butyl 4-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)butanoate;tert-butyl N-[2-[3-cyclohexyl-2-(2-methoxyphenyl)-6-methylindol-1-yl]ethyl]carbamate;bis(carbon dioxide);(2-formylphenyl)boronic acid

tert-butyl 4-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)butanoate;tert-butyl N-[2-[3-cyclohexyl-2-(2-methoxyphenyl)-6-methylindol-1-yl]ethyl]carbamate;bis(carbon dioxide);(2-formylphenyl)boronic acid (PubChem CID 157319878) has the molecular formula C61H77BBrN3O12 and a molecular weight of 1135.01 g/mol. Its IUPAC name is tert-butyl 4-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)butanoate;tert-butyl N-[2-[3-cyclohexyl-2-(2-methoxyphenyl)-6-methylindol-1-yl]ethyl]carbamate;bis(carbon dioxide);(2-formylphenyl)boronic acid.

Molecular Properties

Compound Nametert-butyl 4-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)butanoate;tert-butyl N-[2-[3-cyclohexyl-2-(2-methoxyphenyl)-6-methylindol-1-yl]ethyl]carbamate;bis(carbon dioxide);(2-formylphenyl)boronic acid
PubChem CID157319878
Molecular FormulaC61H77BBrN3O12
Molecular Weight1135.01 g/mol
Exact Mass1133.48
IUPAC Nametert-butyl 4-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)butanoate;tert-butyl N-[2-[3-cyclohexyl-2-(2-methoxyphenyl)-6-methylindol-1-yl]ethyl]carbamate;bis(carbon dioxide);(2-formylphenyl)boronic acid
SMILESCOc1ccccc1-c1c(C2CCCCC2)c2ccc(C)cc2n1CCNC(=O)OC(C)(C)C.Cc1ccc2c(C3CCCCC3)c(Br)n(CCCC(=O)OC(C)(C)C)c2c1.O=C=O.O=C=O.O=Cc1ccccc1B(O)O
InChIInChI=1S/C29H38N2O3.C23H32BrNO2.C7H7BO3.2CO2/c1-20-15-16-22-24(19-20)31(18-17-30-28(32)34-29(2,3)4)27(23-13-9-10-14-25(23)33-5)26(22)21-11-7-6-8-12-21;1-16-12-13-18-19(15-16)25(14-8-11-20(26)27-23(2,3)4)22(24)21(18)17-9-6-5-7-10-17;9-5-6-3-1-2-4-7(6)8(10)11;2*2-1-3/h9-10,13-16,19,21H,6-8,11-12,17-18H2,1-5H3,(H,30,32);12-13,15,17H,5-11,14H2,1-4H3;1-5,10-11H;;
InChIKeyBEAOAFFJKHEREY-UHFFFAOYSA-N
XLogP12.09
TPSA209.53 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001135.01
LogP ≤ 512.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl (7R)-7-[(tert-butoxycarbonyl)amino]-14-cyclohexyl-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylate
CID 53381223
methyl(7R)-7-[{2-[(tert-butoxycarbonyl)amino]ethyl}(methyl)amino]-14-cyclohexyl-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylate
CID 53381224
methyl (10R)-19-cyclohexyl-10-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 91325825
methyl (7R)-7-(benzyl{2-[(tert-butoxycarbonyl)amino]ethyl}amino)-14-cyclohexyl-3-fluoro-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylate
CID 67344764
methyl 2-[2-[(2S)-3-bromo-2-(phenylmethoxycarbonylamino)propoxy]phenyl]-3-cyclohexyl-1H-indole-6-carboxylate
CID 135018088
Methyl 3-cyclohexyl-2-(furan-3-yl)-1-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butylamino]-2-oxoethyl]indole-6-carboxylate
CID 59549063
(7R)-7-[{2-[(tert-butoxycarbonyl)amino]ethyl}(methyl)amino]-14-cyclohexyl-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
CID 66674687
methyl (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 67344595
(10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
CID 67344731
methyl (7R)-7-((tert-butoxycarbonyl){2-[2-(methylamino)ethoxy]ethyl}amino)-14-cyclohexyl-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylate
CID 67345283
Methyl 7(r,s)-(2-{[n-(tert-butoxycarbonyl)-beta-alanyl]amino}ethyl)-14-cyclohexyl-7,8-dihydro-6h-indolo[1,2-e][1,5]benzoxazocine-11-carboxylate
CID 67346526
methyl (10R)-19-cyclohexyl-10-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 67346527

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)butanoate;tert-butyl N-[2-[3-cyclohexyl-2-(2-methoxyphenyl)-6-methylindol-1-yl]ethyl]carbamate;bis(carbon dioxide);(2-formylphenyl)boronic acid?
The IUPAC name of tert-butyl 4-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)butanoate;tert-butyl N-[2-[3-cyclohexyl-2-(2-methoxyphenyl)-6-methylindol-1-yl]ethyl]carbamate;bis(carbon dioxide);(2-formylphenyl)boronic acid (CID 157319878) is tert-butyl 4-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)butanoate;tert-butyl N-[2-[3-cyclohexyl-2-(2-methoxyphenyl)-6-methylindol-1-yl]ethyl]carbamate;bis(carbon dioxide);(2-formylphenyl)boronic acid.
What is the SMILES notation for tert-butyl 4-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)butanoate;tert-butyl N-[2-[3-cyclohexyl-2-(2-methoxyphenyl)-6-methylindol-1-yl]ethyl]carbamate;bis(carbon dioxide);(2-formylphenyl)boronic acid?
The canonical SMILES for tert-butyl 4-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)butanoate;tert-butyl N-[2-[3-cyclohexyl-2-(2-methoxyphenyl)-6-methylindol-1-yl]ethyl]carbamate;bis(carbon dioxide);(2-formylphenyl)boronic acid is COc1ccccc1-c1c(C2CCCCC2)c2ccc(C)cc2n1CCNC(=O)OC(C)(C)C.Cc1ccc2c(C3CCCCC3)c(Br)n(CCCC(=O)OC(C)(C)C)c2c1.O=C=O.O=C=O.O=Cc1ccccc1B(O)O.
What is the InChIKey of tert-butyl 4-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)butanoate;tert-butyl N-[2-[3-cyclohexyl-2-(2-methoxyphenyl)-6-methylindol-1-yl]ethyl]carbamate;bis(carbon dioxide);(2-formylphenyl)boronic acid?
The InChIKey is BEAOAFFJKHEREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O3.C23H32BrNO2.C7H7BO3.2CO2/c1-20-15-16-22-24(19-20)31(18-17-30-28(32)34-29(2,3)4)27(23-13-9-10-14-25(23)33-5)26(22)21-11-7-6-8-12-21;1-16-12-13-18-19(15-16)25(14-8-11-20(26)27-23(2,3)4)22(24)21(18)17-9-6-5-7-10-17;9-5-6-3-1-2-4-7(6)8(10)11;2*2-1-3/h9-10,13-16,19,21H,6-8,11-12,17-18H2,1-5H3,(H,30,32);12-13,15,17H,5-11,14H2,1-4H3;1-5,10-11H;;.
What are the key properties of tert-butyl 4-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)butanoate;tert-butyl N-[2-[3-cyclohexyl-2-(2-methoxyphenyl)-6-methylindol-1-yl]ethyl]carbamate;bis(carbon dioxide);(2-formylphenyl)boronic acid?
tert-butyl 4-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)butanoate;tert-butyl N-[2-[3-cyclohexyl-2-(2-methoxyphenyl)-6-methylindol-1-yl]ethyl]carbamate;bis(carbon dioxide);(2-formylphenyl)boronic acid has a molecular weight of 1135.01 g/mol, XLogP of 12.09, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)butanoate;tert-butyl N-[2-[3-cyclohexyl-2-(2-methoxyphenyl)-6-methylindol-1-yl]ethyl]carbamate;bis(carbon dioxide);(2-formylphenyl)boronic acid is sourced from PubChem (CID 157319878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).