methyl (6S)-6-(1-methylindol-3-yl)cyclohexene-1-carboxylate;methyl (6R)-6-(1-methylindol-3-yl)cyclohexene-1-carboxylate

C34H38N2O4 — CID 139039512

IUPACmethyl (6S)-6-(1-methylindol-3-yl)cyclohexene-1-carboxylate;methyl (6R)-6-(1-methylindol-3-yl)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCCC[C@@H]1c1cn(C)c2ccccc12.COC(=O)C1=CCCC[C@H]1c1cn(C)c2ccccc12
InChIInChI=1S/2C17H19NO2/c2*1-18-11-15(13-8-5-6-10-16(13)18)12-7-3-4-9-14(12)17(19)20-2/h2*5-6,8-12H,3-4,7H2,1-2H3/t2*12-/m10/s1
InChIKeyCAMFBYADSKLOOI-IZIBOJBPSA-N
MW538.69 g/mol
LogP7.09
Rot. Bonds4

About methyl (6S)-6-(1-methylindol-3-yl)cyclohexene-1-carboxylate;methyl (6R)-6-(1-methylindol-3-yl)cyclohexene-1-carboxylate

methyl (6S)-6-(1-methylindol-3-yl)cyclohexene-1-carboxylate;methyl (6R)-6-(1-methylindol-3-yl)cyclohexene-1-carboxylate (PubChem CID 139039512) has the molecular formula C34H38N2O4 and a molecular weight of 538.69 g/mol. Its IUPAC name is methyl (6S)-6-(1-methylindol-3-yl)cyclohexene-1-carboxylate;methyl (6R)-6-(1-methylindol-3-yl)cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-(1-methylindol-3-yl)cyclohexene-1-carboxylate;methyl (6R)-6-(1-methylindol-3-yl)cyclohexene-1-carboxylate
PubChem CID139039512
Molecular FormulaC34H38N2O4
Molecular Weight538.69 g/mol
Exact Mass538.28
IUPAC Namemethyl (6S)-6-(1-methylindol-3-yl)cyclohexene-1-carboxylate;methyl (6R)-6-(1-methylindol-3-yl)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCCC[C@@H]1c1cn(C)c2ccccc12.COC(=O)C1=CCCC[C@H]1c1cn(C)c2ccccc12
InChIInChI=1S/2C17H19NO2/c2*1-18-11-15(13-8-5-6-10-16(13)18)12-7-3-4-9-14(12)17(19)20-2/h2*5-6,8-12H,3-4,7H2,1-2H3/t2*12-/m10/s1
InChIKeyCAMFBYADSKLOOI-IZIBOJBPSA-N
XLogP7.09
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-(1-methylindol-3-yl)cyclohexene-1-carboxylate;methyl (6R)-6-(1-methylindol-3-yl)cyclohexene-1-carboxylate?
The IUPAC name of methyl (6S)-6-(1-methylindol-3-yl)cyclohexene-1-carboxylate;methyl (6R)-6-(1-methylindol-3-yl)cyclohexene-1-carboxylate (CID 139039512) is methyl (6S)-6-(1-methylindol-3-yl)cyclohexene-1-carboxylate;methyl (6R)-6-(1-methylindol-3-yl)cyclohexene-1-carboxylate.
What is the SMILES notation for methyl (6S)-6-(1-methylindol-3-yl)cyclohexene-1-carboxylate;methyl (6R)-6-(1-methylindol-3-yl)cyclohexene-1-carboxylate?
The canonical SMILES for methyl (6S)-6-(1-methylindol-3-yl)cyclohexene-1-carboxylate;methyl (6R)-6-(1-methylindol-3-yl)cyclohexene-1-carboxylate is COC(=O)C1=CCCC[C@@H]1c1cn(C)c2ccccc12.COC(=O)C1=CCCC[C@H]1c1cn(C)c2ccccc12.
What is the InChIKey of methyl (6S)-6-(1-methylindol-3-yl)cyclohexene-1-carboxylate;methyl (6R)-6-(1-methylindol-3-yl)cyclohexene-1-carboxylate?
The InChIKey is CAMFBYADSKLOOI-IZIBOJBPSA-N. The full InChI is InChI=1S/2C17H19NO2/c2*1-18-11-15(13-8-5-6-10-16(13)18)12-7-3-4-9-14(12)17(19)20-2/h2*5-6,8-12H,3-4,7H2,1-2H3/t2*12-/m10/s1.
What are the key properties of methyl (6S)-6-(1-methylindol-3-yl)cyclohexene-1-carboxylate;methyl (6R)-6-(1-methylindol-3-yl)cyclohexene-1-carboxylate?
methyl (6S)-6-(1-methylindol-3-yl)cyclohexene-1-carboxylate;methyl (6R)-6-(1-methylindol-3-yl)cyclohexene-1-carboxylate has a molecular weight of 538.69 g/mol, XLogP of 7.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-(1-methylindol-3-yl)cyclohexene-1-carboxylate;methyl (6R)-6-(1-methylindol-3-yl)cyclohexene-1-carboxylate is sourced from PubChem (CID 139039512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).