diethyl 2-formamido-2-[(4-methyl-1H-indol-3-yl)methyl]propanedioate

C18H22N2O5 — CID 11002496

IUPACdiethyl 2-formamido-2-[(4-methyl-1H-indol-3-yl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1c[nH]c2cccc(C)c12)(NC=O)C(=O)OCC
InChIInChI=1S/C18H22N2O5/c1-4-24-16(22)18(20-11-21,17(23)25-5-2)9-13-10-19-14-8-6-7-12(3)15(13)14/h6-8,10-11,19H,4-5,9H2,1-3H3,(H,20,21)
InChIKeyDPGQVMMPEHHMFD-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.63
Rot. Bonds8

About diethyl 2-formamido-2-[(4-methyl-1H-indol-3-yl)methyl]propanedioate

diethyl 2-formamido-2-[(4-methyl-1H-indol-3-yl)methyl]propanedioate (PubChem CID 11002496) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is diethyl 2-formamido-2-[(4-methyl-1H-indol-3-yl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-formamido-2-[(4-methyl-1H-indol-3-yl)methyl]propanedioate
PubChem CID11002496
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Namediethyl 2-formamido-2-[(4-methyl-1H-indol-3-yl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1c[nH]c2cccc(C)c12)(NC=O)C(=O)OCC
InChIInChI=1S/C18H22N2O5/c1-4-24-16(22)18(20-11-21,17(23)25-5-2)9-13-10-19-14-8-6-7-12(3)15(13)14/h6-8,10-11,19H,4-5,9H2,1-3H3,(H,20,21)
InChIKeyDPGQVMMPEHHMFD-UHFFFAOYSA-N
XLogP1.63
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[(4-amino-1H-indol-3-yl)methyl]-2-formamidopropanedioate
CID 14268612
diethyl 2-[(4-acetamido-1H-indol-3-yl)methyl]-2-formamidopropanedioate
CID 14268620
diethyl 2-[(5-acetamido-1H-indol-3-yl)methyl]-2-formamidopropanedioate
CID 14268621
diethyl 2-[(2-benzylphenyl)methyl]-2-formamidopropanedioate
CID 10430042
2-methyl-1-(4-methyl-1H-indol-3-yl)propan-2-ol
CID 117194759
diethyl 2-formamido-2-(quinolin-8-ylmethyl)propanedioate
CID 54322974
2-(4-methyl-1H-indol-3-yl)acetamide
CID 24905096
1-(4-methyl-1H-indol-3-yl)propan-2-one
CID 28806622
2-formamido-2-(1H-indol-3-ylmethyl)propanedioic acid
CID 131861754
diethyl 2-formamido-2-phenacylpropanedioate
CID 23201600
2-(4-methyl-1H-indol-3-yl)-1-piperazin-1-ylethanone
CID 110833761
3-(4-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 46737429

Frequently Asked Questions

What is the IUPAC name of diethyl 2-formamido-2-[(4-methyl-1H-indol-3-yl)methyl]propanedioate?
The IUPAC name of diethyl 2-formamido-2-[(4-methyl-1H-indol-3-yl)methyl]propanedioate (CID 11002496) is diethyl 2-formamido-2-[(4-methyl-1H-indol-3-yl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-formamido-2-[(4-methyl-1H-indol-3-yl)methyl]propanedioate?
The canonical SMILES for diethyl 2-formamido-2-[(4-methyl-1H-indol-3-yl)methyl]propanedioate is CCOC(=O)C(Cc1c[nH]c2cccc(C)c12)(NC=O)C(=O)OCC.
What is the InChIKey of diethyl 2-formamido-2-[(4-methyl-1H-indol-3-yl)methyl]propanedioate?
The InChIKey is DPGQVMMPEHHMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-4-24-16(22)18(20-11-21,17(23)25-5-2)9-13-10-19-14-8-6-7-12(3)15(13)14/h6-8,10-11,19H,4-5,9H2,1-3H3,(H,20,21).
What are the key properties of diethyl 2-formamido-2-[(4-methyl-1H-indol-3-yl)methyl]propanedioate?
diethyl 2-formamido-2-[(4-methyl-1H-indol-3-yl)methyl]propanedioate has a molecular weight of 346.38 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-formamido-2-[(4-methyl-1H-indol-3-yl)methyl]propanedioate is sourced from PubChem (CID 11002496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).