methyl 2-(1-benzyl-2-methylindol-4-yl)oxy-4-methylpentanoate

C23H27NO3 — CID 59170301

IUPACmethyl 2-(1-benzyl-2-methylindol-4-yl)oxy-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Oc1cccc2c1cc(C)n2Cc1ccccc1
InChIInChI=1S/C23H27NO3/c1-16(2)13-22(23(25)26-4)27-21-12-8-11-20-19(21)14-17(3)24(20)15-18-9-6-5-7-10-18/h5-12,14,16,22H,13,15H2,1-4H3
InChIKeyWCVLEKFXEXNOHE-UHFFFAOYSA-N
MW365.47 g/mol
LogP4.96
Rot. Bonds7

About methyl 2-(1-benzyl-2-methylindol-4-yl)oxy-4-methylpentanoate

methyl 2-(1-benzyl-2-methylindol-4-yl)oxy-4-methylpentanoate (PubChem CID 59170301) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is methyl 2-(1-benzyl-2-methylindol-4-yl)oxy-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(1-benzyl-2-methylindol-4-yl)oxy-4-methylpentanoate
PubChem CID59170301
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Namemethyl 2-(1-benzyl-2-methylindol-4-yl)oxy-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Oc1cccc2c1cc(C)n2Cc1ccccc1
InChIInChI=1S/C23H27NO3/c1-16(2)13-22(23(25)26-4)27-21-12-8-11-20-19(21)14-17(3)24(20)15-18-9-6-5-7-10-18/h5-12,14,16,22H,13,15H2,1-4H3
InChIKeyWCVLEKFXEXNOHE-UHFFFAOYSA-N
XLogP4.96
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-benzyl-2-methylindol-4-yl)oxy-4-methylpentanoate?
The IUPAC name of methyl 2-(1-benzyl-2-methylindol-4-yl)oxy-4-methylpentanoate (CID 59170301) is methyl 2-(1-benzyl-2-methylindol-4-yl)oxy-4-methylpentanoate.
What is the SMILES notation for methyl 2-(1-benzyl-2-methylindol-4-yl)oxy-4-methylpentanoate?
The canonical SMILES for methyl 2-(1-benzyl-2-methylindol-4-yl)oxy-4-methylpentanoate is COC(=O)C(CC(C)C)Oc1cccc2c1cc(C)n2Cc1ccccc1.
What is the InChIKey of methyl 2-(1-benzyl-2-methylindol-4-yl)oxy-4-methylpentanoate?
The InChIKey is WCVLEKFXEXNOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-16(2)13-22(23(25)26-4)27-21-12-8-11-20-19(21)14-17(3)24(20)15-18-9-6-5-7-10-18/h5-12,14,16,22H,13,15H2,1-4H3.
What are the key properties of methyl 2-(1-benzyl-2-methylindol-4-yl)oxy-4-methylpentanoate?
methyl 2-(1-benzyl-2-methylindol-4-yl)oxy-4-methylpentanoate has a molecular weight of 365.47 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-benzyl-2-methylindol-4-yl)oxy-4-methylpentanoate is sourced from PubChem (CID 59170301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).