methyl 5-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-1,3-thiazole-2-carboxylate

C21H24N2O3S — CID 68700705

IUPACmethyl 5-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-1,3-thiazole-2-carboxylate
SMILESCOC(=O)c1ncc(-c2cn(CC3CCCCC3)c3c(OC)cccc23)s1
InChIInChI=1S/C21H24N2O3S/c1-25-17-10-6-9-15-16(18-11-22-20(27-18)21(24)26-2)13-23(19(15)17)12-14-7-4-3-5-8-14/h6,9-11,13-14H,3-5,7-8,12H2,1-2H3
InChIKeyIMULRQIOKYAFDQ-UHFFFAOYSA-N
MW384.50 g/mol
LogP5.14
Rot. Bonds5

About methyl 5-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-1,3-thiazole-2-carboxylate

methyl 5-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-1,3-thiazole-2-carboxylate (PubChem CID 68700705) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is methyl 5-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-1,3-thiazole-2-carboxylate
PubChem CID68700705
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Namemethyl 5-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-1,3-thiazole-2-carboxylate
SMILESCOC(=O)c1ncc(-c2cn(CC3CCCCC3)c3c(OC)cccc23)s1
InChIInChI=1S/C21H24N2O3S/c1-25-17-10-6-9-15-16(18-11-22-20(27-18)21(24)26-2)13-23(19(15)17)12-14-7-4-3-5-8-14/h6,9-11,13-14H,3-5,7-8,12H2,1-2H3
InChIKeyIMULRQIOKYAFDQ-UHFFFAOYSA-N
XLogP5.14
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.50
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-1,3-thiazole-2-carboxylate?
The IUPAC name of methyl 5-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-1,3-thiazole-2-carboxylate (CID 68700705) is methyl 5-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for methyl 5-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for methyl 5-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-1,3-thiazole-2-carboxylate is COC(=O)c1ncc(-c2cn(CC3CCCCC3)c3c(OC)cccc23)s1.
What is the InChIKey of methyl 5-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-1,3-thiazole-2-carboxylate?
The InChIKey is IMULRQIOKYAFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-25-17-10-6-9-15-16(18-11-22-20(27-18)21(24)26-2)13-23(19(15)17)12-14-7-4-3-5-8-14/h6,9-11,13-14H,3-5,7-8,12H2,1-2H3.
What are the key properties of methyl 5-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-1,3-thiazole-2-carboxylate?
methyl 5-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-1,3-thiazole-2-carboxylate has a molecular weight of 384.50 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 68700705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).