methyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;methyl 2-(1H-indol-3-ylmethyl)-1,3-thiazole-4-carboxylate

C42H34N6O8S3 — CID 160508638

IUPACmethyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;methyl 2-(1H-indol-3-ylmethyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(=O)c2c[nH]c3ccccc23)n1.COC(=O)c1csc(C(O)c2c[nH]c3ccccc23)n1.COC(=O)c1csc(Cc2c[nH]c3ccccc23)n1
InChIInChI=1S/C14H12N2O3S.C14H10N2O3S.C14H12N2O2S/c2*1-19-14(18)11-7-20-13(16-11)12(17)9-6-15-10-5-3-2-4-8(9)10;1-18-14(17)12-8-19-13(16-12)6-9-7-15-11-5-3-2-4-10(9)11/h2-7,12,15,17H,1H3;2-7,15H,1H3;2-5,7-8,15H,6H2,1H3
InChIKeyQSTBWDYPCNHPAP-UHFFFAOYSA-N
MW846.97 g/mol
LogP8.14
Rot. Bonds9

About methyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;methyl 2-(1H-indol-3-ylmethyl)-1,3-thiazole-4-carboxylate

methyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;methyl 2-(1H-indol-3-ylmethyl)-1,3-thiazole-4-carboxylate (PubChem CID 160508638) has the molecular formula C42H34N6O8S3 and a molecular weight of 846.97 g/mol. Its IUPAC name is methyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;methyl 2-(1H-indol-3-ylmethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;methyl 2-(1H-indol-3-ylmethyl)-1,3-thiazole-4-carboxylate
PubChem CID160508638
Molecular FormulaC42H34N6O8S3
Molecular Weight846.97 g/mol
Exact Mass846.16
IUPAC Namemethyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;methyl 2-(1H-indol-3-ylmethyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(=O)c2c[nH]c3ccccc23)n1.COC(=O)c1csc(C(O)c2c[nH]c3ccccc23)n1.COC(=O)c1csc(Cc2c[nH]c3ccccc23)n1
InChIInChI=1S/C14H12N2O3S.C14H10N2O3S.C14H12N2O2S/c2*1-19-14(18)11-7-20-13(16-11)12(17)9-6-15-10-5-3-2-4-8(9)10;1-18-14(17)12-8-19-13(16-12)6-9-7-15-11-5-3-2-4-10(9)11/h2-7,12,15,17H,1H3;2-7,15H,1H3;2-5,7-8,15H,6H2,1H3
InChIKeyQSTBWDYPCNHPAP-UHFFFAOYSA-N
XLogP8.14
TPSA202.24 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.97
LogP ≤ 58.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;methyl 2-(1H-indol-3-ylmethyl)-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;methyl 2-(1H-indol-3-ylmethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;methyl 2-(1H-indol-3-ylmethyl)-1,3-thiazole-4-carboxylate (CID 160508638) is methyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;methyl 2-(1H-indol-3-ylmethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;methyl 2-(1H-indol-3-ylmethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;methyl 2-(1H-indol-3-ylmethyl)-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C(=O)c2c[nH]c3ccccc23)n1.COC(=O)c1csc(C(O)c2c[nH]c3ccccc23)n1.COC(=O)c1csc(Cc2c[nH]c3ccccc23)n1.
What is the InChIKey of methyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;methyl 2-(1H-indol-3-ylmethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is QSTBWDYPCNHPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S.C14H10N2O3S.C14H12N2O2S/c2*1-19-14(18)11-7-20-13(16-11)12(17)9-6-15-10-5-3-2-4-8(9)10;1-18-14(17)12-8-19-13(16-12)6-9-7-15-11-5-3-2-4-10(9)11/h2-7,12,15,17H,1H3;2-7,15H,1H3;2-5,7-8,15H,6H2,1H3.
What are the key properties of methyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;methyl 2-(1H-indol-3-ylmethyl)-1,3-thiazole-4-carboxylate?
methyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;methyl 2-(1H-indol-3-ylmethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 846.97 g/mol, XLogP of 8.14, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;methyl 2-(1H-indol-3-ylmethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 160508638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).