methyl 5-(1-cyanocyclohexanecarbonyl)oxy-1-cyclopropyl-2-methylindole-3-carboxylate

C22H24N2O4 — CID 60583948

IUPACmethyl 5-(1-cyanocyclohexanecarbonyl)oxy-1-cyclopropyl-2-methylindole-3-carboxylate
SMILESCOC(=O)c1c(C)n(C2CC2)c2ccc(OC(=O)C3(C#N)CCCCC3)cc12
InChIInChI=1S/C22H24N2O4/c1-14-19(20(25)27-2)17-12-16(8-9-18(17)24(14)15-6-7-15)28-21(26)22(13-23)10-4-3-5-11-22/h8-9,12,15H,3-7,10-11H2,1-2H3
InChIKeyYMRLYTHNTRVYOD-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.45
Rot. Bonds4

About methyl 5-(1-cyanocyclohexanecarbonyl)oxy-1-cyclopropyl-2-methylindole-3-carboxylate

methyl 5-(1-cyanocyclohexanecarbonyl)oxy-1-cyclopropyl-2-methylindole-3-carboxylate (PubChem CID 60583948) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl 5-(1-cyanocyclohexanecarbonyl)oxy-1-cyclopropyl-2-methylindole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1-cyanocyclohexanecarbonyl)oxy-1-cyclopropyl-2-methylindole-3-carboxylate
PubChem CID60583948
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Namemethyl 5-(1-cyanocyclohexanecarbonyl)oxy-1-cyclopropyl-2-methylindole-3-carboxylate
SMILESCOC(=O)c1c(C)n(C2CC2)c2ccc(OC(=O)C3(C#N)CCCCC3)cc12
InChIInChI=1S/C22H24N2O4/c1-14-19(20(25)27-2)17-12-16(8-9-18(17)24(14)15-6-7-15)28-21(26)22(13-23)10-4-3-5-11-22/h8-9,12,15H,3-7,10-11H2,1-2H3
InChIKeyYMRLYTHNTRVYOD-UHFFFAOYSA-N
XLogP4.45
TPSA81.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-cyanocyclohexanecarbonyl)oxy-1-cyclopropyl-2-methylindole-3-carboxylate?
The IUPAC name of methyl 5-(1-cyanocyclohexanecarbonyl)oxy-1-cyclopropyl-2-methylindole-3-carboxylate (CID 60583948) is methyl 5-(1-cyanocyclohexanecarbonyl)oxy-1-cyclopropyl-2-methylindole-3-carboxylate.
What is the SMILES notation for methyl 5-(1-cyanocyclohexanecarbonyl)oxy-1-cyclopropyl-2-methylindole-3-carboxylate?
The canonical SMILES for methyl 5-(1-cyanocyclohexanecarbonyl)oxy-1-cyclopropyl-2-methylindole-3-carboxylate is COC(=O)c1c(C)n(C2CC2)c2ccc(OC(=O)C3(C#N)CCCCC3)cc12.
What is the InChIKey of methyl 5-(1-cyanocyclohexanecarbonyl)oxy-1-cyclopropyl-2-methylindole-3-carboxylate?
The InChIKey is YMRLYTHNTRVYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-14-19(20(25)27-2)17-12-16(8-9-18(17)24(14)15-6-7-15)28-21(26)22(13-23)10-4-3-5-11-22/h8-9,12,15H,3-7,10-11H2,1-2H3.
What are the key properties of methyl 5-(1-cyanocyclohexanecarbonyl)oxy-1-cyclopropyl-2-methylindole-3-carboxylate?
methyl 5-(1-cyanocyclohexanecarbonyl)oxy-1-cyclopropyl-2-methylindole-3-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-cyanocyclohexanecarbonyl)oxy-1-cyclopropyl-2-methylindole-3-carboxylate is sourced from PubChem (CID 60583948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).