methyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate

C26H25ClN2O3S — CID 110503934

IUPACmethyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
SMILESCCn1c(C(=O)Nc2scc(-c3cc(C)ccc3C)c2C(=O)OC)c(C)c2cc(Cl)ccc21
InChIInChI=1S/C26H25ClN2O3S/c1-6-29-21-10-9-17(27)12-19(21)16(4)23(29)24(30)28-25-22(26(31)32-5)20(13-33-25)18-11-14(2)7-8-15(18)3/h7-13H,6H2,1-5H3,(H,28,30)
InChIKeyINMLHXJPHSVXBH-UHFFFAOYSA-N
MW481.02 g/mol
LogP7.01
Rot. Bonds5

About methyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate

methyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate (PubChem CID 110503934) has the molecular formula C26H25ClN2O3S and a molecular weight of 481.02 g/mol. Its IUPAC name is methyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
PubChem CID110503934
Molecular FormulaC26H25ClN2O3S
Molecular Weight481.02 g/mol
Exact Mass480.13
IUPAC Namemethyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
SMILESCCn1c(C(=O)Nc2scc(-c3cc(C)ccc3C)c2C(=O)OC)c(C)c2cc(Cl)ccc21
InChIInChI=1S/C26H25ClN2O3S/c1-6-29-21-10-9-17(27)12-19(21)16(4)23(29)24(30)28-25-22(26(31)32-5)20(13-33-25)18-11-14(2)7-8-15(18)3/h7-13H,6H2,1-5H3,(H,28,30)
InChIKeyINMLHXJPHSVXBH-UHFFFAOYSA-N
XLogP7.01
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.02
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 110503901
5-chloro-N-(3-chloro-4-methylphenyl)-1-ethyl-3-methylindole-2-carboxamide
CID 110502138
ethyl 4-(3,4-dimethylphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]thiophene-3-carboxylate
CID 110503622
methyl 4-(2,5-dimethylphenyl)-2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 22199002
5-chloro-1-ethyl-3-methyl-N-(5-methyl-2-pyridinyl)indole-2-carboxamide
CID 110502197
methyl 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
CID 84560515
methyl 4-(2,5-dimethylphenyl)-2-[[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19730216
4-[[4-(2,5-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate
CID 4748172
dimethyl 5-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 110503972
methyl 4-(2,5-dimethylphenyl)-2-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19729842
methyl 4-(2,5-dimethylphenyl)-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate
CID 110503376
N-(4-chloro-2-methylphenyl)-1,5-diethyl-3-methylindole-2-carboxamide
CID 110501629

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate (CID 110503934) is methyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate is CCn1c(C(=O)Nc2scc(-c3cc(C)ccc3C)c2C(=O)OC)c(C)c2cc(Cl)ccc21.
What is the InChIKey of methyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate?
The InChIKey is INMLHXJPHSVXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O3S/c1-6-29-21-10-9-17(27)12-19(21)16(4)23(29)24(30)28-25-22(26(31)32-5)20(13-33-25)18-11-14(2)7-8-15(18)3/h7-13H,6H2,1-5H3,(H,28,30).
What are the key properties of methyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate?
methyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate has a molecular weight of 481.02 g/mol, XLogP of 7.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 110503934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).