4-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-4-oxobutanoic acid

C17H20N2O7 — CID 20885070

IUPAC4-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-4-oxobutanoic acid
SMILESCCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CCC(=O)O
InChIInChI=1S/C17H20N2O7/c1-4-26-17(23)16-15(19-13(20)5-6-14(21)22)9-7-11(24-2)12(25-3)8-10(9)18-16/h7-8,18H,4-6H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyVYAYMMNFQUMVIF-UHFFFAOYSA-N
MW364.35 g/mol
LogP2.17
Rot. Bonds8

About 4-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-4-oxobutanoic acid

4-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-4-oxobutanoic acid (PubChem CID 20885070) has the molecular formula C17H20N2O7 and a molecular weight of 364.35 g/mol. Its IUPAC name is 4-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-4-oxobutanoic acid
PubChem CID20885070
Molecular FormulaC17H20N2O7
Molecular Weight364.35 g/mol
Exact Mass364.13
IUPAC Name4-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-4-oxobutanoic acid
SMILESCCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CCC(=O)O
InChIInChI=1S/C17H20N2O7/c1-4-26-17(23)16-15(19-13(20)5-6-14(21)22)9-7-11(24-2)12(25-3)8-10(9)18-16/h7-8,18H,4-6H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyVYAYMMNFQUMVIF-UHFFFAOYSA-N
XLogP2.17
TPSA126.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-4-oxobutanoic acid 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

[2-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-2-oxoethyl]-diethylazanium
CID 2002344
ethyl 5,6-dimethoxy-3-[3-[(3S)-3-methylpiperidin-1-yl]propanoylamino]-1H-indole-2-carboxylate
CID 7474743
cyclohexyl-[2-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-2-oxoethyl]-methylazanium
CID 2009886
ethyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5,6-dimethoxy-1H-indole-2-carboxylate
CID 3948164
ethyl 3-(1,3-benzodioxole-5-carbonylamino)-5,6-dimethoxy-1H-indole-2-carboxylate
CID 663337
ethyl 5,6-dimethoxy-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate
CID 3782807
ethyl 3-formyl-5,6-dimethoxy-1H-indole-2-carboxylate
CID 10660135
ethyl 5,6-dimethoxy-3-[2-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate
CID 5147022
ethyl 5,6-dimethoxy-3-[[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propanoyl]amino]-1H-indole-2-carboxylate
CID 6355175
ethyl 3-(ethoxycarbonylamino)-5-methoxy-1H-indole-2-carboxylate
CID 6615701
[2-[(2-ethoxycarbonyl-5-methoxy-1H-indol-3-yl)amino]-2-oxoethyl]-diethylazanium
CID 6944330
ethyl 5-methoxy-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate
CID 3799403

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-4-oxobutanoic acid (CID 20885070) is 4-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-4-oxobutanoic acid is CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CCC(=O)O.
What is the InChIKey of 4-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-4-oxobutanoic acid?
The InChIKey is VYAYMMNFQUMVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O7/c1-4-26-17(23)16-15(19-13(20)5-6-14(21)22)9-7-11(24-2)12(25-3)8-10(9)18-16/h7-8,18H,4-6H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 4-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-4-oxobutanoic acid?
4-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-4-oxobutanoic acid has a molecular weight of 364.35 g/mol, XLogP of 2.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethoxycarbonyl-5,6-dimethoxy-1H-indol-3-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 20885070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).