3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one

C18H18ClNO3 — CID 53044238

IUPAC3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one
SMILESCOc1cc(CC2C(=O)N(C)c3ccccc32)cc(Cl)c1OC
InChIInChI=1S/C18H18ClNO3/c1-20-15-7-5-4-6-12(15)13(18(20)21)8-11-9-14(19)17(23-3)16(10-11)22-2/h4-7,9-10,13H,8H2,1-3H3
InChIKeyCCXLFXRMZWFCTN-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.66
Rot. Bonds4

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

3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one (PubChem CID 53044238) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is 3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one
PubChem CID53044238
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one
SMILESCOc1cc(CC2C(=O)N(C)c3ccccc32)cc(Cl)c1OC
InChIInChI=1S/C18H18ClNO3/c1-20-15-7-5-4-6-12(15)13(18(20)21)8-11-9-14(19)17(23-3)16(10-11)22-2/h4-7,9-10,13H,8H2,1-3H3
InChIKeyCCXLFXRMZWFCTN-UHFFFAOYSA-N
XLogP3.66
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one
CID 98160352
3-benzyl-1-methyl-3H-indol-2-one
CID 11207126
3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one
CID 43912424
3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-7-methyl-1,3-dihydroindol-2-one
CID 43912793
methyl 3-(1-methyl-2-oxo-3H-indol-3-yl)propanoate
CID 14956192
5-[(3-chloro-4,5-dimethoxyphenyl)methyl]pyrrolidin-2-one
CID 113441321
3-[(4-methoxy-3-methylphenyl)methyl]-1-phenyl-3H-indol-2-one
CID 43912760
3-benzyl-5-chloro-1-methyl-3H-indol-2-one
CID 11043888
(1R,2S)-1-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 47814882
(3S)-5-bromo-3-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one
CID 51539659
5-bromo-1-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]-3H-indol-2-one
CID 43912542
3-(2-aminoethyl)-1-methyl-3H-indol-2-one
CID 3486621

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one?
The IUPAC name of 3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one (CID 53044238) is 3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one.
What is the SMILES notation for 3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one?
The canonical SMILES for 3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one is COc1cc(CC2C(=O)N(C)c3ccccc32)cc(Cl)c1OC.
What is the InChIKey of 3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one?
The InChIKey is CCXLFXRMZWFCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-20-15-7-5-4-6-12(15)13(18(20)21)8-11-9-14(19)17(23-3)16(10-11)22-2/h4-7,9-10,13H,8H2,1-3H3.
What are the key properties of 3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one?
3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one has a molecular weight of 331.80 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one is sourced from PubChem (CID 53044238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).