ethyl 2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate

C23H28N2O4S — CID 110504013

IUPACethyl 2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)c1c(C)c2cc(OCC)ccc2n1CC
InChIInChI=1S/C23H28N2O4S/c1-6-16-13-18(23(27)29-9-4)22(30-16)24-21(26)20-14(5)17-12-15(28-8-3)10-11-19(17)25(20)7-2/h10-13H,6-9H2,1-5H3,(H,24,26)
InChIKeyTXGSMSRZZRLRAY-UHFFFAOYSA-N
MW428.55 g/mol
LogP5.42
Rot. Bonds8

About ethyl 2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate

ethyl 2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate (PubChem CID 110504013) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is ethyl 2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate
PubChem CID110504013
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Nameethyl 2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)c1c(C)c2cc(OCC)ccc2n1CC
InChIInChI=1S/C23H28N2O4S/c1-6-16-13-18(23(27)29-9-4)22(30-16)24-21(26)20-14(5)17-12-15(28-8-3)10-11-19(17)25(20)7-2/h10-13H,6-9H2,1-5H3,(H,24,26)
InChIKeyTXGSMSRZZRLRAY-UHFFFAOYSA-N
XLogP5.42
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.55
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

dimethyl 5-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 110503972
5-ethoxy-1-ethyl-N-(4-ethylphenyl)-3-methylindole-2-carboxamide
CID 110502331
ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate
CID 110503547
5-ethoxy-1-ethyl-3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)indole-2-carboxamide
CID 110503961
5-ethoxy-1-ethyl-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)indole-2-carboxamide
CID 110504039
ethyl 2-[(3-ethoxybenzoyl)amino]-5-ethylthiophene-3-carboxylate
CID 874629
N-(3,4-dichlorophenyl)-5-ethoxy-1-ethyl-3-methylindole-2-carboxamide
CID 110502266
2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]butanoic acid
CID 110497828
5-ethoxy-1-ethyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-3-methylindole-2-carboxamide
CID 110503964
2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-4-methylpentanoic acid
CID 110497825
ethyl 4-(4-ethoxyphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-methylthiophene-3-carboxylate
CID 110503642
2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-3-hydroxybutanoic acid
CID 110497830

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate (CID 110504013) is ethyl 2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1NC(=O)c1c(C)c2cc(OCC)ccc2n1CC.
What is the InChIKey of ethyl 2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate?
The InChIKey is TXGSMSRZZRLRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-6-16-13-18(23(27)29-9-4)22(30-16)24-21(26)20-14(5)17-12-15(28-8-3)10-11-19(17)25(20)7-2/h10-13H,6-9H2,1-5H3,(H,24,26).
What are the key properties of ethyl 2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate?
ethyl 2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate has a molecular weight of 428.55 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 110504013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).