4,7-dichloro-3-[(3,4-dichlorophenyl)methyl]-3-methyl-1H-indol-2-one

C16H11Cl4NO — CID 46943057

IUPAC4,7-dichloro-3-[(3,4-dichlorophenyl)methyl]-3-methyl-1H-indol-2-one
SMILESCC1(Cc2ccc(Cl)c(Cl)c2)C(=O)Nc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C16H11Cl4NO/c1-16(7-8-2-3-9(17)12(20)6-8)13-10(18)4-5-11(19)14(13)21-15(16)22/h2-6H,7H2,1H3,(H,21,22)
InChIKeyBZWZXDVTASYFMS-UHFFFAOYSA-N
MW375.08 g/mol
LogP5.75
Rot. Bonds2

About 4,7-dichloro-3-[(3,4-dichlorophenyl)methyl]-3-methyl-1H-indol-2-one

4,7-dichloro-3-[(3,4-dichlorophenyl)methyl]-3-methyl-1H-indol-2-one (PubChem CID 46943057) has the molecular formula C16H11Cl4NO and a molecular weight of 375.08 g/mol. Its IUPAC name is 4,7-dichloro-3-[(3,4-dichlorophenyl)methyl]-3-methyl-1H-indol-2-one.

Molecular Properties

Compound Name4,7-dichloro-3-[(3,4-dichlorophenyl)methyl]-3-methyl-1H-indol-2-one
PubChem CID46943057
Molecular FormulaC16H11Cl4NO
Molecular Weight375.08 g/mol
Exact Mass372.96
IUPAC Name4,7-dichloro-3-[(3,4-dichlorophenyl)methyl]-3-methyl-1H-indol-2-one
SMILESCC1(Cc2ccc(Cl)c(Cl)c2)C(=O)Nc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C16H11Cl4NO/c1-16(7-8-2-3-9(17)12(20)6-8)13-10(18)4-5-11(19)14(13)21-15(16)22/h2-6H,7H2,1H3,(H,21,22)
InChIKeyBZWZXDVTASYFMS-UHFFFAOYSA-N
XLogP5.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.08
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,7-dichloro-3-[(3,4-dichlorophenyl)methyl]-3-methyl-1H-indol-2-one?
The IUPAC name of 4,7-dichloro-3-[(3,4-dichlorophenyl)methyl]-3-methyl-1H-indol-2-one (CID 46943057) is 4,7-dichloro-3-[(3,4-dichlorophenyl)methyl]-3-methyl-1H-indol-2-one.
What is the SMILES notation for 4,7-dichloro-3-[(3,4-dichlorophenyl)methyl]-3-methyl-1H-indol-2-one?
The canonical SMILES for 4,7-dichloro-3-[(3,4-dichlorophenyl)methyl]-3-methyl-1H-indol-2-one is CC1(Cc2ccc(Cl)c(Cl)c2)C(=O)Nc2c(Cl)ccc(Cl)c21.
What is the InChIKey of 4,7-dichloro-3-[(3,4-dichlorophenyl)methyl]-3-methyl-1H-indol-2-one?
The InChIKey is BZWZXDVTASYFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl4NO/c1-16(7-8-2-3-9(17)12(20)6-8)13-10(18)4-5-11(19)14(13)21-15(16)22/h2-6H,7H2,1H3,(H,21,22).
What are the key properties of 4,7-dichloro-3-[(3,4-dichlorophenyl)methyl]-3-methyl-1H-indol-2-one?
4,7-dichloro-3-[(3,4-dichlorophenyl)methyl]-3-methyl-1H-indol-2-one has a molecular weight of 375.08 g/mol, XLogP of 5.75, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dichloro-3-[(3,4-dichlorophenyl)methyl]-3-methyl-1H-indol-2-one is sourced from PubChem (CID 46943057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).