tert-butyl 3-[methoxy(methyl)carbamoyl]indole-1-carboxylate;[1-(2-carboxyethenylsulfanyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxoethylidene]tungsten;1H-indole-3-carboxylic acid;[2-(1H-indol-3-yl)-1-(3-methoxy-3-oxoprop-1-enyl)sulfanyl-2-oxoethylidene]tungsten;1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid;1,3-thiazole-4-carboxylic acid

C75H71N7O20S3W2-2 — CID 159708719

IUPACtert-butyl 3-[methoxy(methyl)carbamoyl]indole-1-carboxylate;[1-(2-carboxyethenylsulfanyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxoethylidene]tungsten;1H-indole-3-carboxylic acid;[2-(1H-indol-3-yl)-1-(3-methoxy-3-oxoprop-1-enyl)sulfanyl-2-oxoethylidene]tungsten;1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid;1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)n1cc(C(=O)C(=[W])S/C=[C-]/C(=O)O)c2ccccc21.CC(C)(C)OC(=O)n1cc(C(=O)O)c2ccccc21.COC(=O)/[C-]=C/SC(=[W])C(=O)c1c[nH]c2ccccc12.CON(C)C(=O)c1cn(C(=O)OC(C)(C)C)c2ccccc12.O=C(O)c1c[nH]c2ccccc12.O=C(O)c1cscn1
InChIInChI=1S/C18H16NO5S.C16H20N2O4.C14H15NO4.C14H10NO3S.C9H7NO2.C4H3NO2S.2W/c1-18(2,3)24-17(23)19-10-13(12-6-4-5-7-14(12)19)15(20)11-25-9-8-16(21)22;1-16(2,3)22-15(20)18-10-12(14(19)17(4)21-5)11-8-6-7-9-13(11)18;1-14(2,3)19-13(18)15-8-10(12(16)17)9-6-4-5-7-11(9)15;1-18-14(17)6-7-19-9-13(16)11-8-15-12-5-3-2-4-10(11)12;11-9(12)7-5-10-8-4-2-1-3-6(7)8;6-4(7)3-1-8-2-5-3;;/h4-7,9-10H,1-3H3,(H,21,22);6-10H,1-5H3;4-8H,1-3H3,(H,16,17);2-5,7-8,15H,1H3;1-5,10H,(H,11,12);1-2H,(H,6,7);;/q-1;;;-1;;;;
InChIKeyCNBJJXNCTHPAKZ-UHFFFAOYSA-N
MW1854.30 g/mol
LogP14.56
Rot. Bonds15

About tert-butyl 3-[methoxy(methyl)carbamoyl]indole-1-carboxylate;[1-(2-carboxyethenylsulfanyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxoethylidene]tungsten;1H-indole-3-carboxylic acid;[2-(1H-indol-3-yl)-1-(3-methoxy-3-oxoprop-1-enyl)sulfanyl-2-oxoethylidene]tungsten;1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid;1,3-thiazole-4-carboxylic acid

tert-butyl 3-[methoxy(methyl)carbamoyl]indole-1-carboxylate;[1-(2-carboxyethenylsulfanyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxoethylidene]tungsten;1H-indole-3-carboxylic acid;[2-(1H-indol-3-yl)-1-(3-methoxy-3-oxoprop-1-enyl)sulfanyl-2-oxoethylidene]tungsten;1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid;1,3-thiazole-4-carboxylic acid (PubChem CID 159708719) has the molecular formula C75H71N7O20S3W2-2 and a molecular weight of 1854.30 g/mol. Its IUPAC name is tert-butyl 3-[methoxy(methyl)carbamoyl]indole-1-carboxylate;[1-(2-carboxyethenylsulfanyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxoethylidene]tungsten;1H-indole-3-carboxylic acid;[2-(1H-indol-3-yl)-1-(3-methoxy-3-oxoprop-1-enyl)sulfanyl-2-oxoethylidene]tungsten;1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid;1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 3-[methoxy(methyl)carbamoyl]indole-1-carboxylate;[1-(2-carboxyethenylsulfanyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxoethylidene]tungsten;1H-indole-3-carboxylic acid;[2-(1H-indol-3-yl)-1-(3-methoxy-3-oxoprop-1-enyl)sulfanyl-2-oxoethylidene]tungsten;1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid;1,3-thiazole-4-carboxylic acid
PubChem CID159708719
Molecular FormulaC75H71N7O20S3W2-2
Molecular Weight1854.30 g/mol
Exact Mass1853.29
IUPAC Nametert-butyl 3-[methoxy(methyl)carbamoyl]indole-1-carboxylate;[1-(2-carboxyethenylsulfanyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxoethylidene]tungsten;1H-indole-3-carboxylic acid;[2-(1H-indol-3-yl)-1-(3-methoxy-3-oxoprop-1-enyl)sulfanyl-2-oxoethylidene]tungsten;1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid;1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)n1cc(C(=O)C(=[W])S/C=[C-]/C(=O)O)c2ccccc21.CC(C)(C)OC(=O)n1cc(C(=O)O)c2ccccc21.COC(=O)/[C-]=C/SC(=[W])C(=O)c1c[nH]c2ccccc12.CON(C)C(=O)c1cn(C(=O)OC(C)(C)C)c2ccccc12.O=C(O)c1c[nH]c2ccccc12.O=C(O)c1cscn1
InChIInChI=1S/C18H16NO5S.C16H20N2O4.C14H15NO4.C14H10NO3S.C9H7NO2.C4H3NO2S.2W/c1-18(2,3)24-17(23)19-10-13(12-6-4-5-7-14(12)19)15(20)11-25-9-8-16(21)22;1-16(2,3)22-15(20)18-10-12(14(19)17(4)21-5)11-8-6-7-9-13(11)18;1-14(2,3)19-13(18)15-8-10(12(16)17)9-6-4-5-7-11(9)15;1-18-14(17)6-7-19-9-13(16)11-8-15-12-5-3-2-4-10(11)12;11-9(12)7-5-10-8-4-2-1-3-6(7)8;6-4(7)3-1-8-2-5-3;;/h4-7,9-10H,1-3H3,(H,21,22);6-10H,1-5H3;4-8H,1-3H3,(H,16,17);2-5,7-8,15H,1H3;1-5,10H,(H,11,12);1-2H,(H,6,7);;/q-1;;;-1;;;;
InChIKeyCNBJJXNCTHPAKZ-UHFFFAOYSA-N
XLogP14.56
TPSA377.34 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds15
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001854.30
LogP ≤ 514.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 3-[methoxy(methyl)carbamoyl]indole-1-carboxylate;[1-(2-carboxyethenylsulfanyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxoethylidene]tungsten;1H-indole-3-carboxylic acid;[2-(1H-indol-3-yl)-1-(3-methoxy-3-oxoprop-1-enyl)sulfanyl-2-oxoethylidene]tungsten;1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid;1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[methoxy(methyl)carbamoyl]indole-1-carboxylate;[1-(2-carboxyethenylsulfanyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxoethylidene]tungsten;1H-indole-3-carboxylic acid;[2-(1H-indol-3-yl)-1-(3-methoxy-3-oxoprop-1-enyl)sulfanyl-2-oxoethylidene]tungsten;1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid;1,3-thiazole-4-carboxylic acid?
The IUPAC name of tert-butyl 3-[methoxy(methyl)carbamoyl]indole-1-carboxylate;[1-(2-carboxyethenylsulfanyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxoethylidene]tungsten;1H-indole-3-carboxylic acid;[2-(1H-indol-3-yl)-1-(3-methoxy-3-oxoprop-1-enyl)sulfanyl-2-oxoethylidene]tungsten;1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid;1,3-thiazole-4-carboxylic acid (CID 159708719) is tert-butyl 3-[methoxy(methyl)carbamoyl]indole-1-carboxylate;[1-(2-carboxyethenylsulfanyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxoethylidene]tungsten;1H-indole-3-carboxylic acid;[2-(1H-indol-3-yl)-1-(3-methoxy-3-oxoprop-1-enyl)sulfanyl-2-oxoethylidene]tungsten;1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid;1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for tert-butyl 3-[methoxy(methyl)carbamoyl]indole-1-carboxylate;[1-(2-carboxyethenylsulfanyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxoethylidene]tungsten;1H-indole-3-carboxylic acid;[2-(1H-indol-3-yl)-1-(3-methoxy-3-oxoprop-1-enyl)sulfanyl-2-oxoethylidene]tungsten;1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid;1,3-thiazole-4-carboxylic acid?
The canonical SMILES for tert-butyl 3-[methoxy(methyl)carbamoyl]indole-1-carboxylate;[1-(2-carboxyethenylsulfanyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxoethylidene]tungsten;1H-indole-3-carboxylic acid;[2-(1H-indol-3-yl)-1-(3-methoxy-3-oxoprop-1-enyl)sulfanyl-2-oxoethylidene]tungsten;1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid;1,3-thiazole-4-carboxylic acid is CC(C)(C)OC(=O)n1cc(C(=O)C(=[W])S/C=[C-]/C(=O)O)c2ccccc21.CC(C)(C)OC(=O)n1cc(C(=O)O)c2ccccc21.COC(=O)/[C-]=C/SC(=[W])C(=O)c1c[nH]c2ccccc12.CON(C)C(=O)c1cn(C(=O)OC(C)(C)C)c2ccccc12.O=C(O)c1c[nH]c2ccccc12.O=C(O)c1cscn1.
What is the InChIKey of tert-butyl 3-[methoxy(methyl)carbamoyl]indole-1-carboxylate;[1-(2-carboxyethenylsulfanyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxoethylidene]tungsten;1H-indole-3-carboxylic acid;[2-(1H-indol-3-yl)-1-(3-methoxy-3-oxoprop-1-enyl)sulfanyl-2-oxoethylidene]tungsten;1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid;1,3-thiazole-4-carboxylic acid?
The InChIKey is CNBJJXNCTHPAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16NO5S.C16H20N2O4.C14H15NO4.C14H10NO3S.C9H7NO2.C4H3NO2S.2W/c1-18(2,3)24-17(23)19-10-13(12-6-4-5-7-14(12)19)15(20)11-25-9-8-16(21)22;1-16(2,3)22-15(20)18-10-12(14(19)17(4)21-5)11-8-6-7-9-13(11)18;1-14(2,3)19-13(18)15-8-10(12(16)17)9-6-4-5-7-11(9)15;1-18-14(17)6-7-19-9-13(16)11-8-15-12-5-3-2-4-10(11)12;11-9(12)7-5-10-8-4-2-1-3-6(7)8;6-4(7)3-1-8-2-5-3;;/h4-7,9-10H,1-3H3,(H,21,22);6-10H,1-5H3;4-8H,1-3H3,(H,16,17);2-5,7-8,15H,1H3;1-5,10H,(H,11,12);1-2H,(H,6,7);;/q-1;;;-1;;;;.
What are the key properties of tert-butyl 3-[methoxy(methyl)carbamoyl]indole-1-carboxylate;[1-(2-carboxyethenylsulfanyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxoethylidene]tungsten;1H-indole-3-carboxylic acid;[2-(1H-indol-3-yl)-1-(3-methoxy-3-oxoprop-1-enyl)sulfanyl-2-oxoethylidene]tungsten;1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid;1,3-thiazole-4-carboxylic acid?
tert-butyl 3-[methoxy(methyl)carbamoyl]indole-1-carboxylate;[1-(2-carboxyethenylsulfanyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxoethylidene]tungsten;1H-indole-3-carboxylic acid;[2-(1H-indol-3-yl)-1-(3-methoxy-3-oxoprop-1-enyl)sulfanyl-2-oxoethylidene]tungsten;1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid;1,3-thiazole-4-carboxylic acid has a molecular weight of 1854.30 g/mol, XLogP of 14.56, 15 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[methoxy(methyl)carbamoyl]indole-1-carboxylate;[1-(2-carboxyethenylsulfanyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxoethylidene]tungsten;1H-indole-3-carboxylic acid;[2-(1H-indol-3-yl)-1-(3-methoxy-3-oxoprop-1-enyl)sulfanyl-2-oxoethylidene]tungsten;1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid;1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 159708719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).