methyl 1-acetyl-3-(cyclohexanecarbonyl)-2-hydroxyindole-5-carboxylate

C19H21NO5 — CID 137046467

IUPACmethyl 1-acetyl-3-(cyclohexanecarbonyl)-2-hydroxyindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(C(=O)C1CCCCC1)c(O)n2C(C)=O
InChIInChI=1S/C19H21NO5/c1-11(21)20-15-9-8-13(19(24)25-2)10-14(15)16(18(20)23)17(22)12-6-4-3-5-7-12/h8-10,12,23H,3-7H2,1-2H3
InChIKeyPZFAAASCVPIAOG-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.56
Rot. Bonds3

About methyl 1-acetyl-3-(cyclohexanecarbonyl)-2-hydroxyindole-5-carboxylate

methyl 1-acetyl-3-(cyclohexanecarbonyl)-2-hydroxyindole-5-carboxylate (PubChem CID 137046467) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl 1-acetyl-3-(cyclohexanecarbonyl)-2-hydroxyindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-acetyl-3-(cyclohexanecarbonyl)-2-hydroxyindole-5-carboxylate
PubChem CID137046467
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Namemethyl 1-acetyl-3-(cyclohexanecarbonyl)-2-hydroxyindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(C(=O)C1CCCCC1)c(O)n2C(C)=O
InChIInChI=1S/C19H21NO5/c1-11(21)20-15-9-8-13(19(24)25-2)10-14(15)16(18(20)23)17(22)12-6-4-3-5-7-12/h8-10,12,23H,3-7H2,1-2H3
InChIKeyPZFAAASCVPIAOG-UHFFFAOYSA-N
XLogP3.56
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-acetyl-3-(cyclohexanecarbonyl)-2-hydroxyindole-5-carboxylate?
The IUPAC name of methyl 1-acetyl-3-(cyclohexanecarbonyl)-2-hydroxyindole-5-carboxylate (CID 137046467) is methyl 1-acetyl-3-(cyclohexanecarbonyl)-2-hydroxyindole-5-carboxylate.
What is the SMILES notation for methyl 1-acetyl-3-(cyclohexanecarbonyl)-2-hydroxyindole-5-carboxylate?
The canonical SMILES for methyl 1-acetyl-3-(cyclohexanecarbonyl)-2-hydroxyindole-5-carboxylate is COC(=O)c1ccc2c(c1)c(C(=O)C1CCCCC1)c(O)n2C(C)=O.
What is the InChIKey of methyl 1-acetyl-3-(cyclohexanecarbonyl)-2-hydroxyindole-5-carboxylate?
The InChIKey is PZFAAASCVPIAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-11(21)20-15-9-8-13(19(24)25-2)10-14(15)16(18(20)23)17(22)12-6-4-3-5-7-12/h8-10,12,23H,3-7H2,1-2H3.
What are the key properties of methyl 1-acetyl-3-(cyclohexanecarbonyl)-2-hydroxyindole-5-carboxylate?
methyl 1-acetyl-3-(cyclohexanecarbonyl)-2-hydroxyindole-5-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-acetyl-3-(cyclohexanecarbonyl)-2-hydroxyindole-5-carboxylate is sourced from PubChem (CID 137046467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).