methyl 2-(1-hydroxycyclohexyl)-3-methyl-1H-indole-5-carboxylate

C17H21NO3 — CID 25058294

IUPACmethyl 2-(1-hydroxycyclohexyl)-3-methyl-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(C3(O)CCCCC3)c(C)c2c1
InChIInChI=1S/C17H21NO3/c1-11-13-10-12(16(19)21-2)6-7-14(13)18-15(11)17(20)8-4-3-5-9-17/h6-7,10,18,20H,3-5,8-9H2,1-2H3
InChIKeyARHKRGLAQDOIIP-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.41
Rot. Bonds2

About methyl 2-(1-hydroxycyclohexyl)-3-methyl-1H-indole-5-carboxylate

methyl 2-(1-hydroxycyclohexyl)-3-methyl-1H-indole-5-carboxylate (PubChem CID 25058294) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 2-(1-hydroxycyclohexyl)-3-methyl-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-hydroxycyclohexyl)-3-methyl-1H-indole-5-carboxylate
PubChem CID25058294
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namemethyl 2-(1-hydroxycyclohexyl)-3-methyl-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(C3(O)CCCCC3)c(C)c2c1
InChIInChI=1S/C17H21NO3/c1-11-13-10-12(16(19)21-2)6-7-14(13)18-15(11)17(20)8-4-3-5-9-17/h6-7,10,18,20H,3-5,8-9H2,1-2H3
InChIKeyARHKRGLAQDOIIP-UHFFFAOYSA-N
XLogP3.41
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-hydroxycyclohexyl)-3-methyl-1H-indole-5-carboxylate?
The IUPAC name of methyl 2-(1-hydroxycyclohexyl)-3-methyl-1H-indole-5-carboxylate (CID 25058294) is methyl 2-(1-hydroxycyclohexyl)-3-methyl-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 2-(1-hydroxycyclohexyl)-3-methyl-1H-indole-5-carboxylate?
The canonical SMILES for methyl 2-(1-hydroxycyclohexyl)-3-methyl-1H-indole-5-carboxylate is COC(=O)c1ccc2[nH]c(C3(O)CCCCC3)c(C)c2c1.
What is the InChIKey of methyl 2-(1-hydroxycyclohexyl)-3-methyl-1H-indole-5-carboxylate?
The InChIKey is ARHKRGLAQDOIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-11-13-10-12(16(19)21-2)6-7-14(13)18-15(11)17(20)8-4-3-5-9-17/h6-7,10,18,20H,3-5,8-9H2,1-2H3.
What are the key properties of methyl 2-(1-hydroxycyclohexyl)-3-methyl-1H-indole-5-carboxylate?
methyl 2-(1-hydroxycyclohexyl)-3-methyl-1H-indole-5-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-hydroxycyclohexyl)-3-methyl-1H-indole-5-carboxylate is sourced from PubChem (CID 25058294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).