methyl 2-(1H-indol-3-yl)-4-phenylbutanoate;methyl 3-(1-methoxy-1-oxo-4-phenylbutan-2-yl)indole-1-carboxylate

C40H40N2O6 — CID 157345440

IUPACmethyl 2-(1H-indol-3-yl)-4-phenylbutanoate;methyl 3-(1-methoxy-1-oxo-4-phenylbutan-2-yl)indole-1-carboxylate
SMILESCOC(=O)C(CCc1ccccc1)c1c[nH]c2ccccc12.COC(=O)C(CCc1ccccc1)c1cn(C(=O)OC)c2ccccc12
InChIInChI=1S/C21H21NO4.C19H19NO2/c1-25-20(23)17(13-12-15-8-4-3-5-9-15)18-14-22(21(24)26-2)19-11-7-6-10-16(18)19;1-22-19(21)16(12-11-14-7-3-2-4-8-14)17-13-20-18-10-6-5-9-15(17)18/h3-11,14,17H,12-13H2,1-2H3;2-10,13,16,20H,11-12H2,1H3
InChIKeyBGXGOQYFOIOHFP-UHFFFAOYSA-N
MW644.77 g/mol
LogP8.20
Rot. Bonds10

About methyl 2-(1H-indol-3-yl)-4-phenylbutanoate;methyl 3-(1-methoxy-1-oxo-4-phenylbutan-2-yl)indole-1-carboxylate

methyl 2-(1H-indol-3-yl)-4-phenylbutanoate;methyl 3-(1-methoxy-1-oxo-4-phenylbutan-2-yl)indole-1-carboxylate (PubChem CID 157345440) has the molecular formula C40H40N2O6 and a molecular weight of 644.77 g/mol. Its IUPAC name is methyl 2-(1H-indol-3-yl)-4-phenylbutanoate;methyl 3-(1-methoxy-1-oxo-4-phenylbutan-2-yl)indole-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1H-indol-3-yl)-4-phenylbutanoate;methyl 3-(1-methoxy-1-oxo-4-phenylbutan-2-yl)indole-1-carboxylate
PubChem CID157345440
Molecular FormulaC40H40N2O6
Molecular Weight644.77 g/mol
Exact Mass644.29
IUPAC Namemethyl 2-(1H-indol-3-yl)-4-phenylbutanoate;methyl 3-(1-methoxy-1-oxo-4-phenylbutan-2-yl)indole-1-carboxylate
SMILESCOC(=O)C(CCc1ccccc1)c1c[nH]c2ccccc12.COC(=O)C(CCc1ccccc1)c1cn(C(=O)OC)c2ccccc12
InChIInChI=1S/C21H21NO4.C19H19NO2/c1-25-20(23)17(13-12-15-8-4-3-5-9-15)18-14-22(21(24)26-2)19-11-7-6-10-16(18)19;1-22-19(21)16(12-11-14-7-3-2-4-8-14)17-13-20-18-10-6-5-9-15(17)18/h3-11,14,17H,12-13H2,1-2H3;2-10,13,16,20H,11-12H2,1H3
InChIKeyBGXGOQYFOIOHFP-UHFFFAOYSA-N
XLogP8.20
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.77
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-(1H-indol-3-yl)-4-phenylbutanoate;methyl 3-(1-methoxy-1-oxo-4-phenylbutan-2-yl)indole-1-carboxylate with MolForge

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Related Compounds

Methyl indole-3-acetate
CID 74706
Ethyl 1H-indole-3-acetate
CID 13067
Indole-3-acetate
CID 801
2,5-Cyclohexadiene-1,4-dione, 2-(2-(1,1-dimethyl-2-propenyl)-1H-indol-3-yl)-3,6-dihydroxy-5-(1H-indol-3-yl)-
CID 452719
Trp-Trp-Trp
CID 44398561
TRPM8 antagonist 2
CID 57055437
Bisindolyl deriv. 13
CID 5327729
2,5-Furandione, 3,4-di-1H-indol-3-yl-
CID 5327652
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 16274717
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 16279015
(1H-Indol-3-yl)-acetic acid 2-(2-1H-indol-3-yl-acetoxy)-ethyl ester
CID 582695
Chaiyaphumine A
CID 86302630

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1H-indol-3-yl)-4-phenylbutanoate;methyl 3-(1-methoxy-1-oxo-4-phenylbutan-2-yl)indole-1-carboxylate?
The IUPAC name of methyl 2-(1H-indol-3-yl)-4-phenylbutanoate;methyl 3-(1-methoxy-1-oxo-4-phenylbutan-2-yl)indole-1-carboxylate (CID 157345440) is methyl 2-(1H-indol-3-yl)-4-phenylbutanoate;methyl 3-(1-methoxy-1-oxo-4-phenylbutan-2-yl)indole-1-carboxylate.
What is the SMILES notation for methyl 2-(1H-indol-3-yl)-4-phenylbutanoate;methyl 3-(1-methoxy-1-oxo-4-phenylbutan-2-yl)indole-1-carboxylate?
The canonical SMILES for methyl 2-(1H-indol-3-yl)-4-phenylbutanoate;methyl 3-(1-methoxy-1-oxo-4-phenylbutan-2-yl)indole-1-carboxylate is COC(=O)C(CCc1ccccc1)c1c[nH]c2ccccc12.COC(=O)C(CCc1ccccc1)c1cn(C(=O)OC)c2ccccc12.
What is the InChIKey of methyl 2-(1H-indol-3-yl)-4-phenylbutanoate;methyl 3-(1-methoxy-1-oxo-4-phenylbutan-2-yl)indole-1-carboxylate?
The InChIKey is BGXGOQYFOIOHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4.C19H19NO2/c1-25-20(23)17(13-12-15-8-4-3-5-9-15)18-14-22(21(24)26-2)19-11-7-6-10-16(18)19;1-22-19(21)16(12-11-14-7-3-2-4-8-14)17-13-20-18-10-6-5-9-15(17)18/h3-11,14,17H,12-13H2,1-2H3;2-10,13,16,20H,11-12H2,1H3.
What are the key properties of methyl 2-(1H-indol-3-yl)-4-phenylbutanoate;methyl 3-(1-methoxy-1-oxo-4-phenylbutan-2-yl)indole-1-carboxylate?
methyl 2-(1H-indol-3-yl)-4-phenylbutanoate;methyl 3-(1-methoxy-1-oxo-4-phenylbutan-2-yl)indole-1-carboxylate has a molecular weight of 644.77 g/mol, XLogP of 8.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1H-indol-3-yl)-4-phenylbutanoate;methyl 3-(1-methoxy-1-oxo-4-phenylbutan-2-yl)indole-1-carboxylate is sourced from PubChem (CID 157345440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).