diethyl 2-[(6-methoxy-1H-indol-3-yl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate

C22H30N2O7 — CID 102154801

IUPACdiethyl 2-[(6-methoxy-1H-indol-3-yl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
SMILESCCOC(=O)C(Cc1c[nH]c2cc(OC)ccc12)(NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C22H30N2O7/c1-7-29-18(25)22(19(26)30-8-2,24-20(27)31-21(3,4)5)12-14-13-23-17-11-15(28-6)9-10-16(14)17/h9-11,13,23H,7-8,12H2,1-6H3,(H,24,27)
InChIKeyUHIHBFSQDGDAFZ-UHFFFAOYSA-N
MW434.49 g/mol
LogP3.11
Rot. Bonds8

About diethyl 2-[(6-methoxy-1H-indol-3-yl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate

diethyl 2-[(6-methoxy-1H-indol-3-yl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate (PubChem CID 102154801) has the molecular formula C22H30N2O7 and a molecular weight of 434.49 g/mol. Its IUPAC name is diethyl 2-[(6-methoxy-1H-indol-3-yl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(6-methoxy-1H-indol-3-yl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
PubChem CID102154801
Molecular FormulaC22H30N2O7
Molecular Weight434.49 g/mol
Exact Mass434.21
IUPAC Namediethyl 2-[(6-methoxy-1H-indol-3-yl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
SMILESCCOC(=O)C(Cc1c[nH]c2cc(OC)ccc12)(NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C22H30N2O7/c1-7-29-18(25)22(19(26)30-8-2,24-20(27)31-21(3,4)5)12-14-13-23-17-11-15(28-6)9-10-16(14)17/h9-11,13,23H,7-8,12H2,1-6H3,(H,24,27)
InChIKeyUHIHBFSQDGDAFZ-UHFFFAOYSA-N
XLogP3.11
TPSA115.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl 2-[(6-methoxy-1H-indol-3-yl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-(5-methoxy-1H-indol-3-yl)propan-2-yl]carbamate
CID 139446493
methyl 3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate
CID 58843105
(2R)-3-(5-methoxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54263574
ethyl 2-[6-(trideuteriomethoxy)-1H-indol-3-yl]acetate
CID 168930983
3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-6-carboxylic acid
CID 174209743
4-(6-methoxy-1H-indol-3-yl)butane-2,2-diamine
CID 19837016
1-(6-methoxy-1H-indol-3-yl)propan-2-amine;hydrochloride
CID 2965218
diethyl 2-[(3-iodophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 67189170
N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-3,5-dimethylbenzamide
CID 4887560
diethyl 2-(1H-indol-3-ylmethyl)-2-methylpropanedioate
CID 12724509
2-acetamido-3-ethoxy-3-oxo-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanoic acid
CID 154287399
tert-butyl N-[(2R)-1-(6-hydroxy-1H-indol-3-yl)propan-2-yl]carbamate
CID 166473311

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(6-methoxy-1H-indol-3-yl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
The IUPAC name of diethyl 2-[(6-methoxy-1H-indol-3-yl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate (CID 102154801) is diethyl 2-[(6-methoxy-1H-indol-3-yl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate.
What is the SMILES notation for diethyl 2-[(6-methoxy-1H-indol-3-yl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
The canonical SMILES for diethyl 2-[(6-methoxy-1H-indol-3-yl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate is CCOC(=O)C(Cc1c[nH]c2cc(OC)ccc12)(NC(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[(6-methoxy-1H-indol-3-yl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
The InChIKey is UHIHBFSQDGDAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O7/c1-7-29-18(25)22(19(26)30-8-2,24-20(27)31-21(3,4)5)12-14-13-23-17-11-15(28-6)9-10-16(14)17/h9-11,13,23H,7-8,12H2,1-6H3,(H,24,27).
What are the key properties of diethyl 2-[(6-methoxy-1H-indol-3-yl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
diethyl 2-[(6-methoxy-1H-indol-3-yl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate has a molecular weight of 434.49 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(6-methoxy-1H-indol-3-yl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate is sourced from PubChem (CID 102154801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).