methyl 1-(4-methoxyphenyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)indole-6-carboxylate

C25H19N3O3S — CID 58693955

IUPACmethyl 1-(4-methoxyphenyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(-c3nc(-c4ccncc4)cs3)cn(-c3ccc(OC)cc3)c2c1
InChIInChI=1S/C25H19N3O3S/c1-30-19-6-4-18(5-7-19)28-14-21(20-8-3-17(13-23(20)28)25(29)31-2)24-27-22(15-32-24)16-9-11-26-12-10-16/h3-15H,1-2H3
InChIKeyLKRRJABUCCZEKZ-UHFFFAOYSA-N
MW441.51 g/mol
LogP5.61
Rot. Bonds5

About methyl 1-(4-methoxyphenyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)indole-6-carboxylate

methyl 1-(4-methoxyphenyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)indole-6-carboxylate (PubChem CID 58693955) has the molecular formula C25H19N3O3S and a molecular weight of 441.51 g/mol. Its IUPAC name is methyl 1-(4-methoxyphenyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methoxyphenyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)indole-6-carboxylate
PubChem CID58693955
Molecular FormulaC25H19N3O3S
Molecular Weight441.51 g/mol
Exact Mass441.11
IUPAC Namemethyl 1-(4-methoxyphenyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(-c3nc(-c4ccncc4)cs3)cn(-c3ccc(OC)cc3)c2c1
InChIInChI=1S/C25H19N3O3S/c1-30-19-6-4-18(5-7-19)28-14-21(20-8-3-17(13-23(20)28)25(29)31-2)24-27-22(15-32-24)16-9-11-26-12-10-16/h3-15H,1-2H3
InChIKeyLKRRJABUCCZEKZ-UHFFFAOYSA-N
XLogP5.61
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methoxyphenyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)indole-6-carboxylate?
The IUPAC name of methyl 1-(4-methoxyphenyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)indole-6-carboxylate (CID 58693955) is methyl 1-(4-methoxyphenyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)indole-6-carboxylate.
What is the SMILES notation for methyl 1-(4-methoxyphenyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)indole-6-carboxylate?
The canonical SMILES for methyl 1-(4-methoxyphenyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)indole-6-carboxylate is COC(=O)c1ccc2c(-c3nc(-c4ccncc4)cs3)cn(-c3ccc(OC)cc3)c2c1.
What is the InChIKey of methyl 1-(4-methoxyphenyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)indole-6-carboxylate?
The InChIKey is LKRRJABUCCZEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3S/c1-30-19-6-4-18(5-7-19)28-14-21(20-8-3-17(13-23(20)28)25(29)31-2)24-27-22(15-32-24)16-9-11-26-12-10-16/h3-15H,1-2H3.
What are the key properties of methyl 1-(4-methoxyphenyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)indole-6-carboxylate?
methyl 1-(4-methoxyphenyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)indole-6-carboxylate has a molecular weight of 441.51 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methoxyphenyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)indole-6-carboxylate is sourced from PubChem (CID 58693955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).