methyl 2-(1H-indole-3-carbonyl)-1H-imidazole-5-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-5-carboxylate;methyl 2-(5-methoxy-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate

C43H33N7O10S2 — CID 158944273

IUPACmethyl 2-(1H-indole-3-carbonyl)-1H-imidazole-5-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-5-carboxylate;methyl 2-(5-methoxy-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1cnc(C(=O)c2c[nH]c3ccccc23)[nH]1.COC(=O)c1cnc(C(=O)c2c[nH]c3ccccc23)s1.COC(=O)c1csc(C(=O)c2c[nH]c3ccc(OC)cc23)n1
InChIInChI=1S/C15H12N2O4S.C14H11N3O3.C14H10N2O3S/c1-20-8-3-4-11-9(5-8)10(6-16-11)13(18)14-17-12(7-22-14)15(19)21-2;1-20-14(19)11-7-16-13(17-11)12(18)9-6-15-10-5-3-2-4-8(9)10;1-19-14(18)11-7-16-13(20-11)12(17)9-6-15-10-5-3-2-4-8(9)10/h3-7,16H,1-2H3;2-7,15H,1H3,(H,16,17);2-7,15H,1H3
InChIKeyJKPXWOFRECQDEK-UHFFFAOYSA-N
MW871.91 g/mol
LogP7.20
Rot. Bonds10

About methyl 2-(1H-indole-3-carbonyl)-1H-imidazole-5-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-5-carboxylate;methyl 2-(5-methoxy-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate

methyl 2-(1H-indole-3-carbonyl)-1H-imidazole-5-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-5-carboxylate;methyl 2-(5-methoxy-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate (PubChem CID 158944273) has the molecular formula C43H33N7O10S2 and a molecular weight of 871.91 g/mol. Its IUPAC name is methyl 2-(1H-indole-3-carbonyl)-1H-imidazole-5-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-5-carboxylate;methyl 2-(5-methoxy-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1H-indole-3-carbonyl)-1H-imidazole-5-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-5-carboxylate;methyl 2-(5-methoxy-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate
PubChem CID158944273
Molecular FormulaC43H33N7O10S2
Molecular Weight871.91 g/mol
Exact Mass871.17
IUPAC Namemethyl 2-(1H-indole-3-carbonyl)-1H-imidazole-5-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-5-carboxylate;methyl 2-(5-methoxy-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1cnc(C(=O)c2c[nH]c3ccccc23)[nH]1.COC(=O)c1cnc(C(=O)c2c[nH]c3ccccc23)s1.COC(=O)c1csc(C(=O)c2c[nH]c3ccc(OC)cc23)n1
InChIInChI=1S/C15H12N2O4S.C14H11N3O3.C14H10N2O3S/c1-20-8-3-4-11-9(5-8)10(6-16-11)13(18)14-17-12(7-22-14)15(19)21-2;1-20-14(19)11-7-16-13(17-11)12(18)9-6-15-10-5-3-2-4-8(9)10;1-19-14(18)11-7-16-13(20-11)12(17)9-6-15-10-5-3-2-4-8(9)10/h3-7,16H,1-2H3;2-7,15H,1H3,(H,16,17);2-7,15H,1H3
InChIKeyJKPXWOFRECQDEK-UHFFFAOYSA-N
XLogP7.20
TPSA241.17 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.91
LogP ≤ 57.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-(1H-indole-3-carbonyl)-1H-imidazole-5-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-5-carboxylate;methyl 2-(5-methoxy-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

Methyl 6-[4-(3-indolyl)-2-(4-methoxyphenyl)-imidazol-5-yl]-2-methyl-4h-thieno[3,2-b]pyrrole-5-carboxylate
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2-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-5-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-2-(1H-pyrrol-2-yl)-4-(1,3-thiazol-2-yl)cyclohexa-1,3-dien-1-yl]-1,3-oxazole
CID 141151189
2-[5-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-6-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-3,4-bis(1H-pyrrol-2-yl)cyclohexa-1,3-dien-1-yl]-1,3-thiazole
CID 141303197
bis(1H-indole);6-methoxycarbonylpyridine-2-carboxylic acid;4-methoxycarbonylthiophene-2-carboxylic acid;methyl 6-carbonochloridoylpyridine-2-carboxylate;methyl 5-carbonochloridoylthiophene-3-carboxylate;methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-3-carboxylate;methyl 5-(5-methoxy-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate
CID 157314085
1H-indol-3-yl-(3,4,5-trimethoxyphenyl)methanone;methyl 2-(5-fluoro-1H-indole-3-carbonyl)-4,5-dihydro-1,3-thiazole-4-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1H-imidazole-5-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-5-carboxylate;methyl 2-(5-methoxy-1H-indole-3-carbonyl)-4,5-dihydro-1,3-thiazole-4-carboxylate;methyl 2-(5-methoxy-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate
CID 157721225
CID 157967748
CID 157967748
2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonitrile;1H-indol-3-yl-(4-propan-2-yl-1,3-thiazol-2-yl)methanone;methyl 2-(5-fluoro-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;methyl 2-[[2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carbonyl]amino]acetate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]acetate;methyl 2-(5-methoxy-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate
CID 158510252
(2-anilino-1H-imidazol-5-yl)methyl 2-(4-methylanilino)acetate;N-benzyl-2-[2-methoxy-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetamide;N-(4-ethoxyphenyl)-3-[4-(4-ethoxyphenyl)-3-oxobutyl]sulfanylpropanamide;N-(furan-2-ylmethyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide;2-(1H-indol-3-yl)-2-oxo-N-(1,3-thiazol-2-yl)acetamide
CID 158548116
CID 158589743
CID 158589743
1H-indol-3-yl(phenyl)methanone;1H-indol-3-yl(pyridin-2-yl)methanone;1H-indol-3-yl(pyridin-3-yl)methanone;1H-indol-3-yl-(3,4,5-trimethoxyphenyl)methanone;methyl acetate;methyl 2-(5-fluoro-1H-indole-3-carbonyl)-4,5-dihydro-1,3-thiazole-4-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1H-imidazole-5-carboxylate;methyl 2-(5-methoxy-1H-indole-3-carbonyl)-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 159992813
methyl 2-(1H-indole-3-carbonyl)-1H-imidazole-5-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-5-carboxylate
CID 160300399
methyl 2-(5-fluoro-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1H-imidazole-5-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-5-carboxylate;methyl 2-(5-methoxy-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate
CID 160560975

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1H-indole-3-carbonyl)-1H-imidazole-5-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-5-carboxylate;methyl 2-(5-methoxy-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(1H-indole-3-carbonyl)-1H-imidazole-5-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-5-carboxylate;methyl 2-(5-methoxy-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate (CID 158944273) is methyl 2-(1H-indole-3-carbonyl)-1H-imidazole-5-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-5-carboxylate;methyl 2-(5-methoxy-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(1H-indole-3-carbonyl)-1H-imidazole-5-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-5-carboxylate;methyl 2-(5-methoxy-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(1H-indole-3-carbonyl)-1H-imidazole-5-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-5-carboxylate;methyl 2-(5-methoxy-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate is COC(=O)c1cnc(C(=O)c2c[nH]c3ccccc23)[nH]1.COC(=O)c1cnc(C(=O)c2c[nH]c3ccccc23)s1.COC(=O)c1csc(C(=O)c2c[nH]c3ccc(OC)cc23)n1.
What is the InChIKey of methyl 2-(1H-indole-3-carbonyl)-1H-imidazole-5-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-5-carboxylate;methyl 2-(5-methoxy-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate?
The InChIKey is JKPXWOFRECQDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4S.C14H11N3O3.C14H10N2O3S/c1-20-8-3-4-11-9(5-8)10(6-16-11)13(18)14-17-12(7-22-14)15(19)21-2;1-20-14(19)11-7-16-13(17-11)12(18)9-6-15-10-5-3-2-4-8(9)10;1-19-14(18)11-7-16-13(20-11)12(17)9-6-15-10-5-3-2-4-8(9)10/h3-7,16H,1-2H3;2-7,15H,1H3,(H,16,17);2-7,15H,1H3.
What are the key properties of methyl 2-(1H-indole-3-carbonyl)-1H-imidazole-5-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-5-carboxylate;methyl 2-(5-methoxy-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate?
methyl 2-(1H-indole-3-carbonyl)-1H-imidazole-5-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-5-carboxylate;methyl 2-(5-methoxy-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate has a molecular weight of 871.91 g/mol, XLogP of 7.20, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1H-indole-3-carbonyl)-1H-imidazole-5-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-5-carboxylate;methyl 2-(5-methoxy-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 158944273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).