(4-hydroxycyclohexyl)methyl 1-methylindole-3-carboxylate

C17H21NO3 — CID 140552406

IUPAC(4-hydroxycyclohexyl)methyl 1-methylindole-3-carboxylate
SMILESCn1cc(C(=O)OCC2CCC(O)CC2)c2ccccc21
InChIInChI=1S/C17H21NO3/c1-18-10-15(14-4-2-3-5-16(14)18)17(20)21-11-12-6-8-13(19)9-7-12/h2-5,10,12-13,19H,6-9,11H2,1H3
InChIKeyUQMXIZSFRMESGB-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.89
Rot. Bonds3

About (4-hydroxycyclohexyl)methyl 1-methylindole-3-carboxylate

(4-hydroxycyclohexyl)methyl 1-methylindole-3-carboxylate (PubChem CID 140552406) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (4-hydroxycyclohexyl)methyl 1-methylindole-3-carboxylate.

Molecular Properties

Compound Name(4-hydroxycyclohexyl)methyl 1-methylindole-3-carboxylate
PubChem CID140552406
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(4-hydroxycyclohexyl)methyl 1-methylindole-3-carboxylate
SMILESCn1cc(C(=O)OCC2CCC(O)CC2)c2ccccc21
InChIInChI=1S/C17H21NO3/c1-18-10-15(14-4-2-3-5-16(14)18)17(20)21-11-12-6-8-13(19)9-7-12/h2-5,10,12-13,19H,6-9,11H2,1H3
InChIKeyUQMXIZSFRMESGB-UHFFFAOYSA-N
XLogP2.89
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-hydroxycyclohexyl)methyl]-1-methylindole-3-carboxamide
CID 106122361
[1-[2-(methanesulfonamido)ethyl]-1-methylpiperidin-1-ium-4-yl]methyl 1-methylindole-3-carboxylate
CID 54124002
2-(1-methylpyrrolidin-2-yl)ethyl 1-methylindole-3-carboxylate
CID 118218591
[2-(cyclooctylamino)-2-oxoethyl] 1-methylindole-3-carboxylate
CID 27571304
chloro 1-methylindole-3-carboxylate
CID 69132264
hexyl 1-methylindole-3-carboxylate
CID 135057842
(3,4-dihydroxypyrrolidin-1-yl)-(1-methylindol-3-yl)methanone
CID 106671237
2-cyclohexyl-1-(1-methylindol-3-yl)ethanone
CID 43161950
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-methylindole-3-carboxylate
CID 40518349
[4-[(2-methylbenzoyl)oxymethyl]cyclohexyl]methyl 2-methylbenzoate
CID 18407926
[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindol-3-yl)methanone
CID 166081487
[(2S)-1-amino-1-oxopropan-2-yl] 1-methylindole-3-carboxylate
CID 40518343

Frequently Asked Questions

What is the IUPAC name of (4-hydroxycyclohexyl)methyl 1-methylindole-3-carboxylate?
The IUPAC name of (4-hydroxycyclohexyl)methyl 1-methylindole-3-carboxylate (CID 140552406) is (4-hydroxycyclohexyl)methyl 1-methylindole-3-carboxylate.
What is the SMILES notation for (4-hydroxycyclohexyl)methyl 1-methylindole-3-carboxylate?
The canonical SMILES for (4-hydroxycyclohexyl)methyl 1-methylindole-3-carboxylate is Cn1cc(C(=O)OCC2CCC(O)CC2)c2ccccc21.
What is the InChIKey of (4-hydroxycyclohexyl)methyl 1-methylindole-3-carboxylate?
The InChIKey is UQMXIZSFRMESGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-18-10-15(14-4-2-3-5-16(14)18)17(20)21-11-12-6-8-13(19)9-7-12/h2-5,10,12-13,19H,6-9,11H2,1H3.
What are the key properties of (4-hydroxycyclohexyl)methyl 1-methylindole-3-carboxylate?
(4-hydroxycyclohexyl)methyl 1-methylindole-3-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxycyclohexyl)methyl 1-methylindole-3-carboxylate is sourced from PubChem (CID 140552406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).