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

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

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Related Compounds

1-(cyclohexylmethyl)-7-methoxyindole-3-carbonyl cyanide
CID 86613200
[1-(cyclopentylmethyl)-7-methoxyindol-3-yl]-(4-ethylpiperazin-1-yl)methanone
CID 59016067
[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-[(2R)-2-[(1S)-1-hydroxyethyl]-4-methylpiperazin-1-yl]methanone
CID 91453210
methyl 1-(cyclohexylmethyl)indole-3-carboxylate
CID 124518894
[(8aS)-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone
CID 52949820
[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-[3-(fluoromethyl)piperazin-1-yl]methanone
CID 69491067
[(6S,8aR)-6,8a-dimethyl-3,5,6,8-tetrahydro-1H-[1,3]thiazolo[3,4-a]pyrazin-7-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride
CID 52946150
2-cyclohexyl-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 46590599
methyl 2-[[1-(cyclohexylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate
CID 163462967
2-cyclohexyl-N-[2-[[(1R)-1-(2-methoxyphenyl)ethyl]-methylamino]-2-oxoethyl]acetamide
CID 52539243
1-cyclohexyl-3-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]urea
CID 131915991
N-[1-(cyclohexylmethyl)piperidin-4-yl]-2,3-dimethoxybenzamide
CID 24848457

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).