[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl 1H-indole-3-carboxylate

C19H19N3O5S — CID 8606996

IUPAC[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl 1H-indole-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(=O)NC)c1COC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C19H19N3O5S/c1-3-26-19(25)14-12(15(17(23)21-2)28-16(14)20)9-27-18(24)11-8-22-13-7-5-4-6-10(11)13/h4-8,22H,3,9,20H2,1-2H3,(H,21,23)
InChIKeyQZPKQYODXRDYDM-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.70
Rot. Bonds6

About [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl 1H-indole-3-carboxylate

[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl 1H-indole-3-carboxylate (PubChem CID 8606996) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl 1H-indole-3-carboxylate.

Molecular Properties

Compound Name[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl 1H-indole-3-carboxylate
PubChem CID8606996
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl 1H-indole-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(=O)NC)c1COC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C19H19N3O5S/c1-3-26-19(25)14-12(15(17(23)21-2)28-16(14)20)9-27-18(24)11-8-22-13-7-5-4-6-10(11)13/h4-8,22H,3,9,20H2,1-2H3,(H,21,23)
InChIKeyQZPKQYODXRDYDM-UHFFFAOYSA-N
XLogP2.70
TPSA123.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-5-(methylcarbamoyl)-4-[(5-methylthiophene-2-carbonyl)oxymethyl]thiophene-3-carboxylate
CID 7837906
ethyl 2-amino-4-[[2-(2-chlorophenyl)acetyl]oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8632800
ethyl 2-amino-4-[[2-(2-fluorophenyl)acetyl]oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8661287
ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
CID 141063038
ethyl 2-amino-4-[3-(4-fluorophenyl)propanoyloxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8553316
diethyl 5-amino-3-(benzoyloxymethyl)thiophene-2,4-dicarboxylate
CID 7514914
diethyl 5-amino-3-[(2,3-dimethylbenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7765152
ethyl 2-amino-5-(methylcarbamoyl)-4-[[2-(3-methylphenoxy)acetyl]oxymethyl]thiophene-3-carboxylate
CID 8910656
diethyl 5-amino-3-[(2,3-dimethoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 16523383
ethyl 2-amino-5-(methylcarbamoyl)-4-(3-thiophen-3-ylpropanoyloxymethyl)thiophene-3-carboxylate
CID 8654775
(2,5-dimethoxyphenyl)methyl 1H-indole-3-carboxylate
CID 8644175
diethyl 5-amino-3-[(4-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7777008

Frequently Asked Questions

What is the IUPAC name of [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl 1H-indole-3-carboxylate?
The IUPAC name of [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl 1H-indole-3-carboxylate (CID 8606996) is [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl 1H-indole-3-carboxylate.
What is the SMILES notation for [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl 1H-indole-3-carboxylate?
The canonical SMILES for [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl 1H-indole-3-carboxylate is CCOC(=O)c1c(N)sc(C(=O)NC)c1COC(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl 1H-indole-3-carboxylate?
The InChIKey is QZPKQYODXRDYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-3-26-19(25)14-12(15(17(23)21-2)28-16(14)20)9-27-18(24)11-8-22-13-7-5-4-6-10(11)13/h4-8,22H,3,9,20H2,1-2H3,(H,21,23).
What are the key properties of [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl 1H-indole-3-carboxylate?
[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl 1H-indole-3-carboxylate has a molecular weight of 401.44 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl 1H-indole-3-carboxylate is sourced from PubChem (CID 8606996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).