diethyl 2-[(4-acetamido-1H-indol-3-yl)methyl]-2-formamidopropanedioate

C19H23N3O6 — CID 14268620

IUPACdiethyl 2-[(4-acetamido-1H-indol-3-yl)methyl]-2-formamidopropanedioate
SMILESCCOC(=O)C(Cc1c[nH]c2cccc(NC(C)=O)c12)(NC=O)C(=O)OCC
InChIInChI=1S/C19H23N3O6/c1-4-27-17(25)19(21-11-23,18(26)28-5-2)9-13-10-20-14-7-6-8-15(16(13)14)22-12(3)24/h6-8,10-11,20H,4-5,9H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyOHPHISGNOUGWDH-UHFFFAOYSA-N
MW389.41 g/mol
LogP1.28
Rot. Bonds9

About diethyl 2-[(4-acetamido-1H-indol-3-yl)methyl]-2-formamidopropanedioate

diethyl 2-[(4-acetamido-1H-indol-3-yl)methyl]-2-formamidopropanedioate (PubChem CID 14268620) has the molecular formula C19H23N3O6 and a molecular weight of 389.41 g/mol. Its IUPAC name is diethyl 2-[(4-acetamido-1H-indol-3-yl)methyl]-2-formamidopropanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-acetamido-1H-indol-3-yl)methyl]-2-formamidopropanedioate
PubChem CID14268620
Molecular FormulaC19H23N3O6
Molecular Weight389.41 g/mol
Exact Mass389.16
IUPAC Namediethyl 2-[(4-acetamido-1H-indol-3-yl)methyl]-2-formamidopropanedioate
SMILESCCOC(=O)C(Cc1c[nH]c2cccc(NC(C)=O)c12)(NC=O)C(=O)OCC
InChIInChI=1S/C19H23N3O6/c1-4-27-17(25)19(21-11-23,18(26)28-5-2)9-13-10-20-14-7-6-8-15(16(13)14)22-12(3)24/h6-8,10-11,20H,4-5,9H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyOHPHISGNOUGWDH-UHFFFAOYSA-N
XLogP1.28
TPSA126.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl 2-[(4-acetamido-1H-indol-3-yl)methyl]-2-formamidopropanedioate 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

diethyl 2-formamido-2-[(4-methyl-1H-indol-3-yl)methyl]propanedioate
CID 11002496
diethyl 2-[(4-amino-1H-indol-3-yl)methyl]-2-formamidopropanedioate
CID 14268612
diethyl 2-[(5-acetamido-1H-indol-3-yl)methyl]-2-formamidopropanedioate
CID 14268621
diethyl 2-[(2-benzylphenyl)methyl]-2-formamidopropanedioate
CID 10430042
diethyl 2-formamido-2-(quinolin-8-ylmethyl)propanedioate
CID 54322974
diethyl 2-acetamido-2-[2-(1H-indol-3-yl)ethyl]propanedioate
CID 5154678
2-formamido-2-(1H-indol-3-ylmethyl)propanedioic acid
CID 131861754
diethyl 2-(1H-indol-3-ylmethyl)-2-methylpropanedioate
CID 12724509
diethyl 2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioate
CID 91250283
diethyl 2-formamido-2-phenacylpropanedioate
CID 23201600
diethyl 2-acetamido-2-[(2-iodophenyl)methyl]propanedioate
CID 71356886
diethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate
CID 14315603

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4-acetamido-1H-indol-3-yl)methyl]-2-formamidopropanedioate?
The IUPAC name of diethyl 2-[(4-acetamido-1H-indol-3-yl)methyl]-2-formamidopropanedioate (CID 14268620) is diethyl 2-[(4-acetamido-1H-indol-3-yl)methyl]-2-formamidopropanedioate.
What is the SMILES notation for diethyl 2-[(4-acetamido-1H-indol-3-yl)methyl]-2-formamidopropanedioate?
The canonical SMILES for diethyl 2-[(4-acetamido-1H-indol-3-yl)methyl]-2-formamidopropanedioate is CCOC(=O)C(Cc1c[nH]c2cccc(NC(C)=O)c12)(NC=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4-acetamido-1H-indol-3-yl)methyl]-2-formamidopropanedioate?
The InChIKey is OHPHISGNOUGWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6/c1-4-27-17(25)19(21-11-23,18(26)28-5-2)9-13-10-20-14-7-6-8-15(16(13)14)22-12(3)24/h6-8,10-11,20H,4-5,9H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of diethyl 2-[(4-acetamido-1H-indol-3-yl)methyl]-2-formamidopropanedioate?
diethyl 2-[(4-acetamido-1H-indol-3-yl)methyl]-2-formamidopropanedioate has a molecular weight of 389.41 g/mol, XLogP of 1.28, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-acetamido-1H-indol-3-yl)methyl]-2-formamidopropanedioate is sourced from PubChem (CID 14268620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).