ethyl 2-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate

C32H36N2O4S — CID 110503820

IUPACethyl 2-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
SMILESC=CCn1c(C(=O)Nc2scc(-c3ccc(OCCC)cc3)c2C(=O)OCC)c(C)c2cc(C(C)C)ccc21
InChIInChI=1S/C32H36N2O4S/c1-7-16-34-27-15-12-23(20(4)5)18-25(27)21(6)29(34)30(35)33-31-28(32(36)37-9-3)26(19-39-31)22-10-13-24(14-11-22)38-17-8-2/h7,10-15,18-20H,1,8-9,16-17H2,2-6H3,(H,33,35)
InChIKeyIJUHVGOWWRXCEX-UHFFFAOYSA-N
MW544.72 g/mol
LogP8.21
Rot. Bonds11

About ethyl 2-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate

ethyl 2-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate (PubChem CID 110503820) has the molecular formula C32H36N2O4S and a molecular weight of 544.72 g/mol. Its IUPAC name is ethyl 2-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
PubChem CID110503820
Molecular FormulaC32H36N2O4S
Molecular Weight544.72 g/mol
Exact Mass544.24
IUPAC Nameethyl 2-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
SMILESC=CCn1c(C(=O)Nc2scc(-c3ccc(OCCC)cc3)c2C(=O)OCC)c(C)c2cc(C(C)C)ccc21
InChIInChI=1S/C32H36N2O4S/c1-7-16-34-27-15-12-23(20(4)5)18-25(27)21(6)29(34)30(35)33-31-28(32(36)37-9-3)26(19-39-31)22-10-13-24(14-11-22)38-17-8-2/h7,10-15,18-20H,1,8-9,16-17H2,2-6H3,(H,33,35)
InChIKeyIJUHVGOWWRXCEX-UHFFFAOYSA-N
XLogP8.21
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.72
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 110503541
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 110503834
methyl 3-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]thiophene-2-carboxylate
CID 110502035
ethyl 4-(3,4-dimethylphenyl)-2-[4-(4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate
CID 19207437
ethyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 110503901
N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110501965
ethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 19206360
ethyl 4-(3,4-dimethylphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]thiophene-3-carboxylate
CID 110503622
ethyl 2-(pentanoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 28693136
ethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 84563502
ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 110503552
ethyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 84563496

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate (CID 110503820) is ethyl 2-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate is C=CCn1c(C(=O)Nc2scc(-c3ccc(OCCC)cc3)c2C(=O)OCC)c(C)c2cc(C(C)C)ccc21.
What is the InChIKey of ethyl 2-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate?
The InChIKey is IJUHVGOWWRXCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O4S/c1-7-16-34-27-15-12-23(20(4)5)18-25(27)21(6)29(34)30(35)33-31-28(32(36)37-9-3)26(19-39-31)22-10-13-24(14-11-22)38-17-8-2/h7,10-15,18-20H,1,8-9,16-17H2,2-6H3,(H,33,35).
What are the key properties of ethyl 2-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate?
ethyl 2-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate has a molecular weight of 544.72 g/mol, XLogP of 8.21, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 110503820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).