methyl 4-[[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]carbamoyl]benzoate

C20H20N2O4 — CID 97414046

IUPACmethyl 4-[[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC[C@H](O)c2cn(C)c3ccccc23)cc1
InChIInChI=1S/C20H20N2O4/c1-22-12-16(15-5-3-4-6-17(15)22)18(23)11-21-19(24)13-7-9-14(10-8-13)20(25)26-2/h3-10,12,18,23H,11H2,1-2H3,(H,21,24)/t18-/m0/s1
InChIKeyAEOOXVJPKNBUAO-SFHVURJKSA-N
MW352.39 g/mol
LogP2.43
Rot. Bonds5

About methyl 4-[[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]carbamoyl]benzoate

methyl 4-[[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]carbamoyl]benzoate (PubChem CID 97414046) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is methyl 4-[[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]carbamoyl]benzoate
PubChem CID97414046
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Namemethyl 4-[[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC[C@H](O)c2cn(C)c3ccccc23)cc1
InChIInChI=1S/C20H20N2O4/c1-22-12-16(15-5-3-4-6-17(15)22)18(23)11-21-19(24)13-7-9-14(10-8-13)20(25)26-2/h3-10,12,18,23H,11H2,1-2H3,(H,21,24)/t18-/m0/s1
InChIKeyAEOOXVJPKNBUAO-SFHVURJKSA-N
XLogP2.43
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]carbamoyl]benzoate (CID 97414046) is methyl 4-[[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)NC[C@H](O)c2cn(C)c3ccccc23)cc1.
What is the InChIKey of methyl 4-[[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]carbamoyl]benzoate?
The InChIKey is AEOOXVJPKNBUAO-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-22-12-16(15-5-3-4-6-17(15)22)18(23)11-21-19(24)13-7-9-14(10-8-13)20(25)26-2/h3-10,12,18,23H,11H2,1-2H3,(H,21,24)/t18-/m0/s1.
What are the key properties of methyl 4-[[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]carbamoyl]benzoate?
methyl 4-[[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]carbamoyl]benzoate has a molecular weight of 352.39 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]carbamoyl]benzoate is sourced from PubChem (CID 97414046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).