3-benzyl-5-chloro-1-methyl-3H-indol-2-one

C16H14ClNO — CID 11043888

IUPAC3-benzyl-5-chloro-1-methyl-3H-indol-2-one
SMILESCN1C(=O)C(Cc2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C16H14ClNO/c1-18-15-8-7-12(17)10-13(15)14(16(18)19)9-11-5-3-2-4-6-11/h2-8,10,14H,9H2,1H3
InChIKeyNEINHSCQCPKUOX-UHFFFAOYSA-N
MW271.75 g/mol
LogP3.64
Rot. Bonds2

About 3-benzyl-5-chloro-1-methyl-3H-indol-2-one

3-benzyl-5-chloro-1-methyl-3H-indol-2-one (PubChem CID 11043888) has the molecular formula C16H14ClNO and a molecular weight of 271.75 g/mol. Its IUPAC name is 3-benzyl-5-chloro-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name3-benzyl-5-chloro-1-methyl-3H-indol-2-one
PubChem CID11043888
Molecular FormulaC16H14ClNO
Molecular Weight271.75 g/mol
Exact Mass271.08
IUPAC Name3-benzyl-5-chloro-1-methyl-3H-indol-2-one
SMILESCN1C(=O)C(Cc2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C16H14ClNO/c1-18-15-8-7-12(17)10-13(15)14(16(18)19)9-11-5-3-2-4-6-11/h2-8,10,14H,9H2,1H3
InChIKeyNEINHSCQCPKUOX-UHFFFAOYSA-N
XLogP3.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-chloro-1-methyl-3H-indol-2-one?
The IUPAC name of 3-benzyl-5-chloro-1-methyl-3H-indol-2-one (CID 11043888) is 3-benzyl-5-chloro-1-methyl-3H-indol-2-one.
What is the SMILES notation for 3-benzyl-5-chloro-1-methyl-3H-indol-2-one?
The canonical SMILES for 3-benzyl-5-chloro-1-methyl-3H-indol-2-one is CN1C(=O)C(Cc2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 3-benzyl-5-chloro-1-methyl-3H-indol-2-one?
The InChIKey is NEINHSCQCPKUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO/c1-18-15-8-7-12(17)10-13(15)14(16(18)19)9-11-5-3-2-4-6-11/h2-8,10,14H,9H2,1H3.
What are the key properties of 3-benzyl-5-chloro-1-methyl-3H-indol-2-one?
3-benzyl-5-chloro-1-methyl-3H-indol-2-one has a molecular weight of 271.75 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-chloro-1-methyl-3H-indol-2-one is sourced from PubChem (CID 11043888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).