methyl 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-cyclohexyl-1-(3-oxo-3-phenylmethoxyprop-1-en-2-yl)indole-6-carboxylate

C39H47NO5Si — CID 58677124

IUPACmethyl 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-cyclohexyl-1-(3-oxo-3-phenylmethoxyprop-1-en-2-yl)indole-6-carboxylate
SMILESC=C(C(=O)OCc1ccccc1)n1c(-c2ccccc2CO[Si](C)(C)C(C)(C)C)c(C2CCCCC2)c2ccc(C(=O)OC)cc21
InChIInChI=1S/C39H47NO5Si/c1-27(37(41)44-25-28-16-10-8-11-17-28)40-34-24-30(38(42)43-5)22-23-33(34)35(29-18-12-9-13-19-29)36(40)32-21-15-14-20-31(32)26-45-46(6,7)39(2,3)4/h8,10-11,14-17,20-24,29H,1,9,12-13,18-19,25-26H2,2-7H3
InChIKeyXCDSLDNEQVWKKH-UHFFFAOYSA-N
MW637.89 g/mol
LogP9.88
Rot. Bonds10

About methyl 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-cyclohexyl-1-(3-oxo-3-phenylmethoxyprop-1-en-2-yl)indole-6-carboxylate

methyl 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-cyclohexyl-1-(3-oxo-3-phenylmethoxyprop-1-en-2-yl)indole-6-carboxylate (PubChem CID 58677124) has the molecular formula C39H47NO5Si and a molecular weight of 637.89 g/mol. Its IUPAC name is methyl 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-cyclohexyl-1-(3-oxo-3-phenylmethoxyprop-1-en-2-yl)indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-cyclohexyl-1-(3-oxo-3-phenylmethoxyprop-1-en-2-yl)indole-6-carboxylate
PubChem CID58677124
Molecular FormulaC39H47NO5Si
Molecular Weight637.89 g/mol
Exact Mass637.32
IUPAC Namemethyl 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-cyclohexyl-1-(3-oxo-3-phenylmethoxyprop-1-en-2-yl)indole-6-carboxylate
SMILESC=C(C(=O)OCc1ccccc1)n1c(-c2ccccc2CO[Si](C)(C)C(C)(C)C)c(C2CCCCC2)c2ccc(C(=O)OC)cc21
InChIInChI=1S/C39H47NO5Si/c1-27(37(41)44-25-28-16-10-8-11-17-28)40-34-24-30(38(42)43-5)22-23-33(34)35(29-18-12-9-13-19-29)36(40)32-21-15-14-20-31(32)26-45-46(6,7)39(2,3)4/h8,10-11,14-17,20-24,29H,1,9,12-13,18-19,25-26H2,2-7H3
InChIKeyXCDSLDNEQVWKKH-UHFFFAOYSA-N
XLogP9.88
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.89
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-cyclohexyl-1-(3-oxo-3-phenylmethoxyprop-1-en-2-yl)indole-6-carboxylate with MolForge

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Related Compounds

methyl 1-(3-butoxy-3-oxoprop-1-en-2-yl)-3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]indole-6-carboxylate
CID 89337446
methyl 2-(2-aminophenyl)-3-cyclohexyl-1-(3-ethoxy-3-oxoprop-1-en-2-yl)indole-6-carboxylate
CID 58676999
methyl 2-bromo-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-cyclohexylindole-6-carboxylate
CID 68921984
methyl 11-cyclohexyl-6-hydroxy-6H-isoindolo[2,1-a]indole-3-carboxylate
CID 11552259
12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylic acid;methyl 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylate
CID 157061369
methyl 6-amino-13-cycloheptyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 143523299
methyl (10R)-10-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 50994751
methyl (10S)-19-cyclohexyl-10-hydroxy-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 66674899
methyl 10-amino-21-cyclohexyl-14-azapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylate
CID 68706142
methyl 13-cyclohexyl-6-formyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate
CID 86640307
benzyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxybenzoate
CID 19372203
methyl 13-cyclohexyl-6-oxo-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylate
CID 58765241

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-cyclohexyl-1-(3-oxo-3-phenylmethoxyprop-1-en-2-yl)indole-6-carboxylate?
The IUPAC name of methyl 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-cyclohexyl-1-(3-oxo-3-phenylmethoxyprop-1-en-2-yl)indole-6-carboxylate (CID 58677124) is methyl 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-cyclohexyl-1-(3-oxo-3-phenylmethoxyprop-1-en-2-yl)indole-6-carboxylate.
What is the SMILES notation for methyl 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-cyclohexyl-1-(3-oxo-3-phenylmethoxyprop-1-en-2-yl)indole-6-carboxylate?
The canonical SMILES for methyl 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-cyclohexyl-1-(3-oxo-3-phenylmethoxyprop-1-en-2-yl)indole-6-carboxylate is C=C(C(=O)OCc1ccccc1)n1c(-c2ccccc2CO[Si](C)(C)C(C)(C)C)c(C2CCCCC2)c2ccc(C(=O)OC)cc21.
What is the InChIKey of methyl 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-cyclohexyl-1-(3-oxo-3-phenylmethoxyprop-1-en-2-yl)indole-6-carboxylate?
The InChIKey is XCDSLDNEQVWKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47NO5Si/c1-27(37(41)44-25-28-16-10-8-11-17-28)40-34-24-30(38(42)43-5)22-23-33(34)35(29-18-12-9-13-19-29)36(40)32-21-15-14-20-31(32)26-45-46(6,7)39(2,3)4/h8,10-11,14-17,20-24,29H,1,9,12-13,18-19,25-26H2,2-7H3.
What are the key properties of methyl 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-cyclohexyl-1-(3-oxo-3-phenylmethoxyprop-1-en-2-yl)indole-6-carboxylate?
methyl 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-cyclohexyl-1-(3-oxo-3-phenylmethoxyprop-1-en-2-yl)indole-6-carboxylate has a molecular weight of 637.89 g/mol, XLogP of 9.88, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-cyclohexyl-1-(3-oxo-3-phenylmethoxyprop-1-en-2-yl)indole-6-carboxylate is sourced from PubChem (CID 58677124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).