1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-3-carboxylate

C76H65N9O11S3 — CID 159426159

IUPAC1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-3-carboxylate
SMILESCC(C)c1nc(C(=O)c2c[nH]c3ccccc23)cs1.CC(C)c1ncc(C(=O)c2c[nH]c3ccccc23)s1.COC(=O)c1ccc(C(=O)c2c[nH]c3ccccc23)[nH]1.COC(=O)c1ccc(C(=O)c2c[nH]c3ccccc23)n1C.COC(=O)c1csc(C(=O)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C16H14N2O3.C15H12N2O3.2C15H14N2OS.C15H11NO3S/c1-18-13(7-8-14(18)16(20)21-2)15(19)11-9-17-12-6-4-3-5-10(11)12;1-20-15(19)13-7-6-12(17-13)14(18)10-8-16-11-5-3-2-4-9(10)11;1-9(2)15-17-13(8-19-15)14(18)11-7-16-12-6-4-3-5-10(11)12;1-9(2)15-17-8-13(19-15)14(18)11-7-16-12-6-4-3-5-10(11)12;1-19-15(18)9-6-13(20-8-9)14(17)11-7-16-12-5-3-2-4-10(11)12/h3-9,17H,1-2H3;2-8,16-17H,1H3;2*3-9,16H,1-2H3;2-8,16H,1H3
InChIKeyLQJNCVWYZDSYGV-UHFFFAOYSA-N
MW1376.61 g/mol
LogP16.24
Rot. Bonds15

About 1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-3-carboxylate

1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-3-carboxylate (PubChem CID 159426159) has the molecular formula C76H65N9O11S3 and a molecular weight of 1376.61 g/mol. Its IUPAC name is 1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-3-carboxylate.

Molecular Properties

Compound Name1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-3-carboxylate
PubChem CID159426159
Molecular FormulaC76H65N9O11S3
Molecular Weight1376.61 g/mol
Exact Mass1375.40
IUPAC Name1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-3-carboxylate
SMILESCC(C)c1nc(C(=O)c2c[nH]c3ccccc23)cs1.CC(C)c1ncc(C(=O)c2c[nH]c3ccccc23)s1.COC(=O)c1ccc(C(=O)c2c[nH]c3ccccc23)[nH]1.COC(=O)c1ccc(C(=O)c2c[nH]c3ccccc23)n1C.COC(=O)c1csc(C(=O)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C16H14N2O3.C15H12N2O3.2C15H14N2OS.C15H11NO3S/c1-18-13(7-8-14(18)16(20)21-2)15(19)11-9-17-12-6-4-3-5-10(11)12;1-20-15(19)13-7-6-12(17-13)14(18)10-8-16-11-5-3-2-4-9(10)11;1-9(2)15-17-13(8-19-15)14(18)11-7-16-12-6-4-3-5-10(11)12;1-9(2)15-17-8-13(19-15)14(18)11-7-16-12-6-4-3-5-10(11)12;1-19-15(18)9-6-13(20-8-9)14(17)11-7-16-12-5-3-2-4-10(11)12/h3-9,17H,1-2H3;2-8,16-17H,1H3;2*3-9,16H,1-2H3;2-8,16H,1H3
InChIKeyLQJNCVWYZDSYGV-UHFFFAOYSA-N
XLogP16.24
TPSA289.70 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001376.61
LogP ≤ 516.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-3-carboxylate with MolForge

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Related Compounds

Ethyl 1-[(3-methylphenyl)methyl]-5-trimethylsilylindole-2-carboxylate;ethyl 1-[(3-methylphenyl)methyl]-6-trimethylsilylindole-2-carboxylate;ethyl 1-(1,3-thiazol-2-ylmethyl)-5-trimethylsilylindole-2-carboxylate;ethyl 1-(1,3-thiazol-2-ylmethyl)-6-trimethylsilylindole-2-carboxylate;ethyl 1-[[3-(trifluoromethyl)phenyl]methyl]-5-trimethylsilylindole-2-carboxylate;ethyl 1-[[3-(trifluoromethyl)phenyl]methyl]-6-trimethylsilylindole-2-carboxylate;methane
CID 160930043
Methyl 6-[2-(3-indolyl)-1,2-dioxoethyl]-2-methyl-4h-thieno[3,2-b]pyrrole-5-carboxylate
CID 129742977
2-[2-[2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carbonyl]oxyethoxy]ethyl 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 156515612
2-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;manganese(3+);methane;methyl 4-formylbenzoate;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-22,24-diid-5-yl]benzoate;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate;1H-pyrrole;1,3-thiazole-2-carbaldehyde
CID 157109763
methyl 2-[(E)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 2-[(Z)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate
CID 157648162
methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-(1H-indol-3-ylmethyl)-1,3-thiazole-4-carboxylate;methyl 2-[1-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
CID 157651237
2-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;manganese(3+);methyl 4-formylbenzoate;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(3-methyl-1,3-thiazol-3-ium-2-yl)porphyrin-22,24-diid-5-yl]benzoate;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate;1H-pyrrole;1,3-thiazole-2-carbaldehyde;trichloride
CID 157773953
tetrakis(1H-indole);1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone;5-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid;5-methoxycarbonyl-1,3-thiazole-2-carboxylic acid;methyl 5-carbonochloridoyl-1-methylpyrrole-2-carboxylate;methyl 2-carbonochloridoyl-1,3-thiazole-5-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-5-carboxylate;2-propan-2-yl-1,3-thiazole-4-carbonyl chloride;2-propan-2-yl-1,3-thiazole-5-carbonyl chloride;2-propan-2-yl-1,3-thiazole-4-carboxylic acid;2-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 157794588
1H-indol-3-yl(pyrazin-2-yl)methanone;1H-indol-3-yl(pyridin-3-yl)methanone;1H-indol-3-yl(pyridin-4-yl)methanone;tris(methyl 2-methyl-1,3-thiazole-4-carboxylate)
CID 157909333
Methyl 2-[1-(2-amino-3-methylbutanoyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(methoxycarbonyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
CID 158026173
tert-butyl 3-[methoxy(methyl)carbamoyl]indole-1-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid;1,3-thiazole-4-carboxylic acid
CID 158118749
[4-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone;[4-(4,5-dihydro-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 158133004

Frequently Asked Questions

What is the IUPAC name of 1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-3-carboxylate?
The IUPAC name of 1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-3-carboxylate (CID 159426159) is 1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-3-carboxylate.
What is the SMILES notation for 1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-3-carboxylate?
The canonical SMILES for 1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-3-carboxylate is CC(C)c1nc(C(=O)c2c[nH]c3ccccc23)cs1.CC(C)c1ncc(C(=O)c2c[nH]c3ccccc23)s1.COC(=O)c1ccc(C(=O)c2c[nH]c3ccccc23)[nH]1.COC(=O)c1ccc(C(=O)c2c[nH]c3ccccc23)n1C.COC(=O)c1csc(C(=O)c2c[nH]c3ccccc23)c1.
What is the InChIKey of 1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-3-carboxylate?
The InChIKey is LQJNCVWYZDSYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3.C15H12N2O3.2C15H14N2OS.C15H11NO3S/c1-18-13(7-8-14(18)16(20)21-2)15(19)11-9-17-12-6-4-3-5-10(11)12;1-20-15(19)13-7-6-12(17-13)14(18)10-8-16-11-5-3-2-4-9(10)11;1-9(2)15-17-13(8-19-15)14(18)11-7-16-12-6-4-3-5-10(11)12;1-9(2)15-17-8-13(19-15)14(18)11-7-16-12-6-4-3-5-10(11)12;1-19-15(18)9-6-13(20-8-9)14(17)11-7-16-12-5-3-2-4-10(11)12/h3-9,17H,1-2H3;2-8,16-17H,1H3;2*3-9,16H,1-2H3;2-8,16H,1H3.
What are the key properties of 1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-3-carboxylate?
1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-3-carboxylate has a molecular weight of 1376.61 g/mol, XLogP of 16.24, 15 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1H-pyrrole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)thiophene-3-carboxylate is sourced from PubChem (CID 159426159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).