4-[(5-chloro-2-methyl-1H-indol-3-yl)oxy]-N-propan-2-ylbenzamide;methyl acetate

C22H25ClN2O4 — CID 161327939

IUPAC4-[(5-chloro-2-methyl-1H-indol-3-yl)oxy]-N-propan-2-ylbenzamide;methyl acetate
SMILESCOC(C)=O.Cc1[nH]c2ccc(Cl)cc2c1Oc1ccc(C(=O)NC(C)C)cc1
InChIInChI=1S/C19H19ClN2O2.C3H6O2/c1-11(2)21-19(23)13-4-7-15(8-5-13)24-18-12(3)22-17-9-6-14(20)10-16(17)18;1-3(4)5-2/h4-11,22H,1-3H3,(H,21,23);1-2H3
InChIKeyVLAGKSXPRABAJE-UHFFFAOYSA-N
MW416.91 g/mol
LogP5.24
Rot. Bonds4

About 4-[(5-chloro-2-methyl-1H-indol-3-yl)oxy]-N-propan-2-ylbenzamide;methyl acetate

4-[(5-chloro-2-methyl-1H-indol-3-yl)oxy]-N-propan-2-ylbenzamide;methyl acetate (PubChem CID 161327939) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is 4-[(5-chloro-2-methyl-1H-indol-3-yl)oxy]-N-propan-2-ylbenzamide;methyl acetate.

Molecular Properties

Compound Name4-[(5-chloro-2-methyl-1H-indol-3-yl)oxy]-N-propan-2-ylbenzamide;methyl acetate
PubChem CID161327939
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC Name4-[(5-chloro-2-methyl-1H-indol-3-yl)oxy]-N-propan-2-ylbenzamide;methyl acetate
SMILESCOC(C)=O.Cc1[nH]c2ccc(Cl)cc2c1Oc1ccc(C(=O)NC(C)C)cc1
InChIInChI=1S/C19H19ClN2O2.C3H6O2/c1-11(2)21-19(23)13-4-7-15(8-5-13)24-18-12(3)22-17-9-6-14(20)10-16(17)18;1-3(4)5-2/h4-11,22H,1-3H3,(H,21,23);1-2H3
InChIKeyVLAGKSXPRABAJE-UHFFFAOYSA-N
XLogP5.24
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.91
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-methyl-1H-indol-3-yl)oxy]-N-propan-2-ylbenzamide;methyl acetate?
The IUPAC name of 4-[(5-chloro-2-methyl-1H-indol-3-yl)oxy]-N-propan-2-ylbenzamide;methyl acetate (CID 161327939) is 4-[(5-chloro-2-methyl-1H-indol-3-yl)oxy]-N-propan-2-ylbenzamide;methyl acetate.
What is the SMILES notation for 4-[(5-chloro-2-methyl-1H-indol-3-yl)oxy]-N-propan-2-ylbenzamide;methyl acetate?
The canonical SMILES for 4-[(5-chloro-2-methyl-1H-indol-3-yl)oxy]-N-propan-2-ylbenzamide;methyl acetate is COC(C)=O.Cc1[nH]c2ccc(Cl)cc2c1Oc1ccc(C(=O)NC(C)C)cc1.
What is the InChIKey of 4-[(5-chloro-2-methyl-1H-indol-3-yl)oxy]-N-propan-2-ylbenzamide;methyl acetate?
The InChIKey is VLAGKSXPRABAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O2.C3H6O2/c1-11(2)21-19(23)13-4-7-15(8-5-13)24-18-12(3)22-17-9-6-14(20)10-16(17)18;1-3(4)5-2/h4-11,22H,1-3H3,(H,21,23);1-2H3.
What are the key properties of 4-[(5-chloro-2-methyl-1H-indol-3-yl)oxy]-N-propan-2-ylbenzamide;methyl acetate?
4-[(5-chloro-2-methyl-1H-indol-3-yl)oxy]-N-propan-2-ylbenzamide;methyl acetate has a molecular weight of 416.91 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-methyl-1H-indol-3-yl)oxy]-N-propan-2-ylbenzamide;methyl acetate is sourced from PubChem (CID 161327939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).