propan-2-yl (1R,6R)-6-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethylcarbamoyl]cyclohex-3-ene-1-carboxylate

C23H27F3N2O4 — CID 1265746

IUPACpropan-2-yl (1R,6R)-6-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethylcarbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCc1[nH]c2ccc(OC(F)(F)F)cc2c1CCNC(=O)[C@@H]1CC=CC[C@H]1C(=O)OC(C)C
InChIInChI=1S/C23H27F3N2O4/c1-13(2)31-22(30)18-7-5-4-6-17(18)21(29)27-11-10-16-14(3)28-20-9-8-15(12-19(16)20)32-23(24,25)26/h4-5,8-9,12-13,17-18,28H,6-7,10-11H2,1-3H3,(H,27,29)/t17-,18-/m1/s1
InChIKeyUIGUNKHGXBLWPZ-QZTJIDSGSA-N
MW452.47 g/mol
LogP4.57
Rot. Bonds7

About propan-2-yl (1R,6R)-6-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethylcarbamoyl]cyclohex-3-ene-1-carboxylate

propan-2-yl (1R,6R)-6-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethylcarbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 1265746) has the molecular formula C23H27F3N2O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is propan-2-yl (1R,6R)-6-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethylcarbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1R,6R)-6-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethylcarbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID1265746
Molecular FormulaC23H27F3N2O4
Molecular Weight452.47 g/mol
Exact Mass452.19
IUPAC Namepropan-2-yl (1R,6R)-6-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethylcarbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCc1[nH]c2ccc(OC(F)(F)F)cc2c1CCNC(=O)[C@@H]1CC=CC[C@H]1C(=O)OC(C)C
InChIInChI=1S/C23H27F3N2O4/c1-13(2)31-22(30)18-7-5-4-6-17(18)21(29)27-11-10-16-14(3)28-20-9-8-15(12-19(16)20)32-23(24,25)26/h4-5,8-9,12-13,17-18,28H,6-7,10-11H2,1-3H3,(H,27,29)/t17-,18-/m1/s1
InChIKeyUIGUNKHGXBLWPZ-QZTJIDSGSA-N
XLogP4.57
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (1S,6S)-6-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylate
CID 7310637
N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]thiophene-2-carboxamide
CID 617829
6-[2-(2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 3273445
N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]pyridine-3-carboxamide
CID 617833
4-chloro-1-methyl-N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]pyrazole-5-carboxamide
CID 615130
trans-2,2,2-trifluoroethyl (1R,2R)-2-[2-(2,5-dimethyl-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate
CID 1266819
N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]cyclobutanecarboxamide
CID 113086137
cis-2,2,2-trifluoroethyl (1R,2S)-2-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate
CID 40850874
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]acetamide
CID 71296706
N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]cyclohexanecarboxamide
CID 113086180
N-[2-(5-bromo-7-fluoro-2-methyl-1H-indol-3-yl)ethyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide
CID 70920633
2,3,4-trifluoro-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]benzamide
CID 113086126

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1R,6R)-6-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethylcarbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of propan-2-yl (1R,6R)-6-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethylcarbamoyl]cyclohex-3-ene-1-carboxylate (CID 1265746) is propan-2-yl (1R,6R)-6-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethylcarbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for propan-2-yl (1R,6R)-6-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethylcarbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for propan-2-yl (1R,6R)-6-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethylcarbamoyl]cyclohex-3-ene-1-carboxylate is Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCNC(=O)[C@@H]1CC=CC[C@H]1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (1R,6R)-6-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethylcarbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is UIGUNKHGXBLWPZ-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H27F3N2O4/c1-13(2)31-22(30)18-7-5-4-6-17(18)21(29)27-11-10-16-14(3)28-20-9-8-15(12-19(16)20)32-23(24,25)26/h4-5,8-9,12-13,17-18,28H,6-7,10-11H2,1-3H3,(H,27,29)/t17-,18-/m1/s1.
What are the key properties of propan-2-yl (1R,6R)-6-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethylcarbamoyl]cyclohex-3-ene-1-carboxylate?
propan-2-yl (1R,6R)-6-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethylcarbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 452.47 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1R,6R)-6-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethylcarbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 1265746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).