3-[(2-chloro-4,5-dimethoxyphenyl)methyl]-7-methyl-1,3-dihydroindol-2-one

C18H18ClNO3 — CID 43912372

IUPAC3-[(2-chloro-4,5-dimethoxyphenyl)methyl]-7-methyl-1,3-dihydroindol-2-one
SMILESCOc1cc(Cl)c(CC2C(=O)Nc3c(C)cccc32)cc1OC
InChIInChI=1S/C18H18ClNO3/c1-10-5-4-6-12-13(18(21)20-17(10)12)7-11-8-15(22-2)16(23-3)9-14(11)19/h4-6,8-9,13H,7H2,1-3H3,(H,20,21)
InChIKeyNIKDKJMCKKYTKK-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.94
Rot. Bonds4

About 3-[(2-chloro-4,5-dimethoxyphenyl)methyl]-7-methyl-1,3-dihydroindol-2-one

3-[(2-chloro-4,5-dimethoxyphenyl)methyl]-7-methyl-1,3-dihydroindol-2-one (PubChem CID 43912372) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is 3-[(2-chloro-4,5-dimethoxyphenyl)methyl]-7-methyl-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[(2-chloro-4,5-dimethoxyphenyl)methyl]-7-methyl-1,3-dihydroindol-2-one
PubChem CID43912372
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name3-[(2-chloro-4,5-dimethoxyphenyl)methyl]-7-methyl-1,3-dihydroindol-2-one
SMILESCOc1cc(Cl)c(CC2C(=O)Nc3c(C)cccc32)cc1OC
InChIInChI=1S/C18H18ClNO3/c1-10-5-4-6-12-13(18(21)20-17(10)12)7-11-8-15(22-2)16(23-3)9-14(11)19/h4-6,8-9,13H,7H2,1-3H3,(H,20,21)
InChIKeyNIKDKJMCKKYTKK-UHFFFAOYSA-N
XLogP3.94
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4,5-dimethoxyphenyl)methyl]-7-methyl-1,3-dihydroindol-2-one?
The IUPAC name of 3-[(2-chloro-4,5-dimethoxyphenyl)methyl]-7-methyl-1,3-dihydroindol-2-one (CID 43912372) is 3-[(2-chloro-4,5-dimethoxyphenyl)methyl]-7-methyl-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[(2-chloro-4,5-dimethoxyphenyl)methyl]-7-methyl-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[(2-chloro-4,5-dimethoxyphenyl)methyl]-7-methyl-1,3-dihydroindol-2-one is COc1cc(Cl)c(CC2C(=O)Nc3c(C)cccc32)cc1OC.
What is the InChIKey of 3-[(2-chloro-4,5-dimethoxyphenyl)methyl]-7-methyl-1,3-dihydroindol-2-one?
The InChIKey is NIKDKJMCKKYTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-10-5-4-6-12-13(18(21)20-17(10)12)7-11-8-15(22-2)16(23-3)9-14(11)19/h4-6,8-9,13H,7H2,1-3H3,(H,20,21).
What are the key properties of 3-[(2-chloro-4,5-dimethoxyphenyl)methyl]-7-methyl-1,3-dihydroindol-2-one?
3-[(2-chloro-4,5-dimethoxyphenyl)methyl]-7-methyl-1,3-dihydroindol-2-one has a molecular weight of 331.80 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4,5-dimethoxyphenyl)methyl]-7-methyl-1,3-dihydroindol-2-one is sourced from PubChem (CID 43912372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).