tert-butyl 5-[(Z)-5-methoxy-1-(4-methylphenyl)-5-oxo-2-phenylpent-1-enyl]indole-1-carboxylate;methane;methyl (Z)-5-(1H-indol-5-yl)-5-(4-methylphenyl)-4-phenylpent-4-enoate

C61H66N2O6 — CID 158441331

IUPACtert-butyl 5-[(Z)-5-methoxy-1-(4-methylphenyl)-5-oxo-2-phenylpent-1-enyl]indole-1-carboxylate;methane;methyl (Z)-5-(1H-indol-5-yl)-5-(4-methylphenyl)-4-phenylpent-4-enoate
SMILESC.C.COC(=O)CC/C(=C(\c1ccc(C)cc1)c1ccc2[nH]ccc2c1)c1ccccc1.COC(=O)CC/C(=C(\c1ccc(C)cc1)c1ccc2c(ccn2C(=O)OC(C)(C)C)c1)c1ccccc1
InChIInChI=1S/C32H33NO4.C27H25NO2.2CH4/c1-22-11-13-24(14-12-22)30(27(16-18-29(34)36-5)23-9-7-6-8-10-23)26-15-17-28-25(21-26)19-20-33(28)31(35)37-32(2,3)4;1-19-8-10-21(11-9-19)27(23-12-14-25-22(18-23)16-17-28-25)24(13-15-26(29)30-2)20-6-4-3-5-7-20;;/h6-15,17,19-21H,16,18H2,1-5H3;3-12,14,16-18,28H,13,15H2,1-2H3;2*1H4/b30-27-;27-24-;;
InChIKeyHCVUNUHTYZZESL-UKVSRYMZSA-N
MW923.21 g/mol
LogP15.31
Rot. Bonds12

About tert-butyl 5-[(Z)-5-methoxy-1-(4-methylphenyl)-5-oxo-2-phenylpent-1-enyl]indole-1-carboxylate;methane;methyl (Z)-5-(1H-indol-5-yl)-5-(4-methylphenyl)-4-phenylpent-4-enoate

tert-butyl 5-[(Z)-5-methoxy-1-(4-methylphenyl)-5-oxo-2-phenylpent-1-enyl]indole-1-carboxylate;methane;methyl (Z)-5-(1H-indol-5-yl)-5-(4-methylphenyl)-4-phenylpent-4-enoate (PubChem CID 158441331) has the molecular formula C61H66N2O6 and a molecular weight of 923.21 g/mol. Its IUPAC name is tert-butyl 5-[(Z)-5-methoxy-1-(4-methylphenyl)-5-oxo-2-phenylpent-1-enyl]indole-1-carboxylate;methane;methyl (Z)-5-(1H-indol-5-yl)-5-(4-methylphenyl)-4-phenylpent-4-enoate.

Molecular Properties

Compound Nametert-butyl 5-[(Z)-5-methoxy-1-(4-methylphenyl)-5-oxo-2-phenylpent-1-enyl]indole-1-carboxylate;methane;methyl (Z)-5-(1H-indol-5-yl)-5-(4-methylphenyl)-4-phenylpent-4-enoate
PubChem CID158441331
Molecular FormulaC61H66N2O6
Molecular Weight923.21 g/mol
Exact Mass922.49
IUPAC Nametert-butyl 5-[(Z)-5-methoxy-1-(4-methylphenyl)-5-oxo-2-phenylpent-1-enyl]indole-1-carboxylate;methane;methyl (Z)-5-(1H-indol-5-yl)-5-(4-methylphenyl)-4-phenylpent-4-enoate
SMILESC.C.COC(=O)CC/C(=C(\c1ccc(C)cc1)c1ccc2[nH]ccc2c1)c1ccccc1.COC(=O)CC/C(=C(\c1ccc(C)cc1)c1ccc2c(ccn2C(=O)OC(C)(C)C)c1)c1ccccc1
InChIInChI=1S/C32H33NO4.C27H25NO2.2CH4/c1-22-11-13-24(14-12-22)30(27(16-18-29(34)36-5)23-9-7-6-8-10-23)26-15-17-28-25(21-26)19-20-33(28)31(35)37-32(2,3)4;1-19-8-10-21(11-9-19)27(23-12-14-25-22(18-23)16-17-28-25)24(13-15-26(29)30-2)20-6-4-3-5-7-20;;/h6-15,17,19-21H,16,18H2,1-5H3;3-12,14,16-18,28H,13,15H2,1-2H3;2*1H4/b30-27-;27-24-;;
InChIKeyHCVUNUHTYZZESL-UKVSRYMZSA-N
XLogP15.31
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.21
LogP ≤ 515.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 5-[(Z)-5-methoxy-1-(4-methylphenyl)-5-oxo-2-phenylpent-1-enyl]indole-1-carboxylate;methane;methyl (Z)-5-(1H-indol-5-yl)-5-(4-methylphenyl)-4-phenylpent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 5-[(Z)-5-methoxy-1-(4-methylphenyl)-5-oxo-2-phenylpent-1-enyl]indole-1-carboxylate;4-[(Z)-5-hydroxy-2-phenyl-1-[1-(2-piperidin-1-ylethyl)indol-5-yl]pent-1-enyl]phenol;methyl (Z)-5-(1H-indol-5-yl)-5-(4-methylphenyl)-4-phenylpent-4-enoate;methyl (Z)-5-(4-methylphenyl)-4-phenyl-5-[1-(2-piperidin-1-ylethyl)indol-5-yl]pent-4-enoate
CID 159211737
tert-butyl 5-(benzylcarbamoyl)indole-1-carboxylate
CID 164888188
tert-butyl 5-(sulfanylcarbamoyl)indole-1-carboxylate
CID 91479013
tert-butyl 5-(4-methylanilino)indole-1-carboxylate
CID 131747950
methyl (Z)-5-(4-cyclobutylphenyl)-5-(4-methylphenyl)-4-phenylpent-4-enoate
CID 158843273
tert-butyl 5-anilinoindole-1-carboxylate
CID 121362687
tert-butyl 5-carbamothioylindole-1-carboxylate
CID 76846579
tert-butyl 5-hydroxyindole-1-carboxylate
CID 22596220
tert-butyl 5-[(E)-1-(ethylamino)but-1-en-2-yl]indole-1-carboxylate;ethane
CID 145020594
(E)-3-[4-[(E)-1-(1H-indol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 56942249
tert-butyl 5-sulfanylindole-1-carboxylate
CID 67040248
tert-butyl 5-bromoindole-1-carboxylate
CID 76974567

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(Z)-5-methoxy-1-(4-methylphenyl)-5-oxo-2-phenylpent-1-enyl]indole-1-carboxylate;methane;methyl (Z)-5-(1H-indol-5-yl)-5-(4-methylphenyl)-4-phenylpent-4-enoate?
The IUPAC name of tert-butyl 5-[(Z)-5-methoxy-1-(4-methylphenyl)-5-oxo-2-phenylpent-1-enyl]indole-1-carboxylate;methane;methyl (Z)-5-(1H-indol-5-yl)-5-(4-methylphenyl)-4-phenylpent-4-enoate (CID 158441331) is tert-butyl 5-[(Z)-5-methoxy-1-(4-methylphenyl)-5-oxo-2-phenylpent-1-enyl]indole-1-carboxylate;methane;methyl (Z)-5-(1H-indol-5-yl)-5-(4-methylphenyl)-4-phenylpent-4-enoate.
What is the SMILES notation for tert-butyl 5-[(Z)-5-methoxy-1-(4-methylphenyl)-5-oxo-2-phenylpent-1-enyl]indole-1-carboxylate;methane;methyl (Z)-5-(1H-indol-5-yl)-5-(4-methylphenyl)-4-phenylpent-4-enoate?
The canonical SMILES for tert-butyl 5-[(Z)-5-methoxy-1-(4-methylphenyl)-5-oxo-2-phenylpent-1-enyl]indole-1-carboxylate;methane;methyl (Z)-5-(1H-indol-5-yl)-5-(4-methylphenyl)-4-phenylpent-4-enoate is C.C.COC(=O)CC/C(=C(\c1ccc(C)cc1)c1ccc2[nH]ccc2c1)c1ccccc1.COC(=O)CC/C(=C(\c1ccc(C)cc1)c1ccc2c(ccn2C(=O)OC(C)(C)C)c1)c1ccccc1.
What is the InChIKey of tert-butyl 5-[(Z)-5-methoxy-1-(4-methylphenyl)-5-oxo-2-phenylpent-1-enyl]indole-1-carboxylate;methane;methyl (Z)-5-(1H-indol-5-yl)-5-(4-methylphenyl)-4-phenylpent-4-enoate?
The InChIKey is HCVUNUHTYZZESL-UKVSRYMZSA-N. The full InChI is InChI=1S/C32H33NO4.C27H25NO2.2CH4/c1-22-11-13-24(14-12-22)30(27(16-18-29(34)36-5)23-9-7-6-8-10-23)26-15-17-28-25(21-26)19-20-33(28)31(35)37-32(2,3)4;1-19-8-10-21(11-9-19)27(23-12-14-25-22(18-23)16-17-28-25)24(13-15-26(29)30-2)20-6-4-3-5-7-20;;/h6-15,17,19-21H,16,18H2,1-5H3;3-12,14,16-18,28H,13,15H2,1-2H3;2*1H4/b30-27-;27-24-;;.
What are the key properties of tert-butyl 5-[(Z)-5-methoxy-1-(4-methylphenyl)-5-oxo-2-phenylpent-1-enyl]indole-1-carboxylate;methane;methyl (Z)-5-(1H-indol-5-yl)-5-(4-methylphenyl)-4-phenylpent-4-enoate?
tert-butyl 5-[(Z)-5-methoxy-1-(4-methylphenyl)-5-oxo-2-phenylpent-1-enyl]indole-1-carboxylate;methane;methyl (Z)-5-(1H-indol-5-yl)-5-(4-methylphenyl)-4-phenylpent-4-enoate has a molecular weight of 923.21 g/mol, XLogP of 15.31, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(Z)-5-methoxy-1-(4-methylphenyl)-5-oxo-2-phenylpent-1-enyl]indole-1-carboxylate;methane;methyl (Z)-5-(1H-indol-5-yl)-5-(4-methylphenyl)-4-phenylpent-4-enoate is sourced from PubChem (CID 158441331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).