ethyl 1-[(1R,2R)-2-hydroxycyclohexyl]indole-3-carboxylate

C34H42N2O6 — CID 139051298

IUPACethyl 1-[(1R,2R)-2-hydroxycyclohexyl]indole-3-carboxylate
SMILESCCOC(=O)c1cn([C@@H]2CCCC[C@H]2O)c2ccccc12.CCOC(=O)c1cn([C@@H]2CCCC[C@H]2O)c2ccccc12
InChIInChI=1S/2C17H21NO3/c2*1-2-21-17(20)13-11-18(14-8-4-3-7-12(13)14)15-9-5-6-10-16(15)19/h2*3-4,7-8,11,15-16,19H,2,5-6,9-10H2,1H3/t2*15-,16-/m11/s1
InChIKeyNVZOFQFZCSATBF-LDWSSDELSA-N
MW574.72 g/mol
LogP6.59
Rot. Bonds6

About ethyl 1-[(1R,2R)-2-hydroxycyclohexyl]indole-3-carboxylate

ethyl 1-[(1R,2R)-2-hydroxycyclohexyl]indole-3-carboxylate (PubChem CID 139051298) has the molecular formula C34H42N2O6 and a molecular weight of 574.72 g/mol. Its IUPAC name is ethyl 1-[(1R,2R)-2-hydroxycyclohexyl]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1R,2R)-2-hydroxycyclohexyl]indole-3-carboxylate
PubChem CID139051298
Molecular FormulaC34H42N2O6
Molecular Weight574.72 g/mol
Exact Mass574.30
IUPAC Nameethyl 1-[(1R,2R)-2-hydroxycyclohexyl]indole-3-carboxylate
SMILESCCOC(=O)c1cn([C@@H]2CCCC[C@H]2O)c2ccccc12.CCOC(=O)c1cn([C@@H]2CCCC[C@H]2O)c2ccccc12
InChIInChI=1S/2C17H21NO3/c2*1-2-21-17(20)13-11-18(14-8-4-3-7-12(13)14)15-9-5-6-10-16(15)19/h2*3-4,7-8,11,15-16,19H,2,5-6,9-10H2,1H3/t2*15-,16-/m11/s1
InChIKeyNVZOFQFZCSATBF-LDWSSDELSA-N
XLogP6.59
TPSA102.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Tropisetron
CID 656665
8-Methyl-8-azabicyclo(3.2.1)octan-3-yl 1H-indole-3-carboxylate
CID 5595
(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl 1-benzyl-1H-indole-3-carboxylate
CID 52949577
(1-Oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-methylindole-3-carboxylate
CID 16302467
(2-Anilino-2-oxoethyl) 1-methylindole-3-carboxylate
CID 16307836
2-((4-(1-(2-ethoxyethyl)-1H-indol-3-yl)piperidin-1-yl)methyl)benzoic acid
CID 11211919
Ethyl 4-(1-benzylindol-3-yl)benzoate
CID 118714099
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(oxolan-3-yl)indole-3-carboxylate
CID 118436184
(9-Methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-fluoroethyl)indole-3-carboxylate
CID 118436235
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-(oxolan-3-yl)indole-3-carboxylate
CID 118436431
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate
CID 118436458
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)indole-3-carboxylate
CID 118436466

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1R,2R)-2-hydroxycyclohexyl]indole-3-carboxylate?
The IUPAC name of ethyl 1-[(1R,2R)-2-hydroxycyclohexyl]indole-3-carboxylate (CID 139051298) is ethyl 1-[(1R,2R)-2-hydroxycyclohexyl]indole-3-carboxylate.
What is the SMILES notation for ethyl 1-[(1R,2R)-2-hydroxycyclohexyl]indole-3-carboxylate?
The canonical SMILES for ethyl 1-[(1R,2R)-2-hydroxycyclohexyl]indole-3-carboxylate is CCOC(=O)c1cn([C@@H]2CCCC[C@H]2O)c2ccccc12.CCOC(=O)c1cn([C@@H]2CCCC[C@H]2O)c2ccccc12.
What is the InChIKey of ethyl 1-[(1R,2R)-2-hydroxycyclohexyl]indole-3-carboxylate?
The InChIKey is NVZOFQFZCSATBF-LDWSSDELSA-N. The full InChI is InChI=1S/2C17H21NO3/c2*1-2-21-17(20)13-11-18(14-8-4-3-7-12(13)14)15-9-5-6-10-16(15)19/h2*3-4,7-8,11,15-16,19H,2,5-6,9-10H2,1H3/t2*15-,16-/m11/s1.
What are the key properties of ethyl 1-[(1R,2R)-2-hydroxycyclohexyl]indole-3-carboxylate?
ethyl 1-[(1R,2R)-2-hydroxycyclohexyl]indole-3-carboxylate has a molecular weight of 574.72 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1R,2R)-2-hydroxycyclohexyl]indole-3-carboxylate is sourced from PubChem (CID 139051298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).