1-benzyl-7-chloro-3-methyl-5,6-dihydro-4H-indol-2-one

C16H16ClNO — CID 12827998

IUPAC1-benzyl-7-chloro-3-methyl-5,6-dihydro-4H-indol-2-one
SMILESCC1=C2CCCC(Cl)=C2N(Cc2ccccc2)C1=O
InChIInChI=1S/C16H16ClNO/c1-11-13-8-5-9-14(17)15(13)18(16(11)19)10-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3
InChIKeyKSNYHJNDPZIZIB-UHFFFAOYSA-N
MW273.76 g/mol
LogP3.98
Rot. Bonds2

About 1-benzyl-7-chloro-3-methyl-5,6-dihydro-4H-indol-2-one

1-benzyl-7-chloro-3-methyl-5,6-dihydro-4H-indol-2-one (PubChem CID 12827998) has the molecular formula C16H16ClNO and a molecular weight of 273.76 g/mol. Its IUPAC name is 1-benzyl-7-chloro-3-methyl-5,6-dihydro-4H-indol-2-one.

Molecular Properties

Compound Name1-benzyl-7-chloro-3-methyl-5,6-dihydro-4H-indol-2-one
PubChem CID12827998
Molecular FormulaC16H16ClNO
Molecular Weight273.76 g/mol
Exact Mass273.09
IUPAC Name1-benzyl-7-chloro-3-methyl-5,6-dihydro-4H-indol-2-one
SMILESCC1=C2CCCC(Cl)=C2N(Cc2ccccc2)C1=O
InChIInChI=1S/C16H16ClNO/c1-11-13-8-5-9-14(17)15(13)18(16(11)19)10-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3
InChIKeyKSNYHJNDPZIZIB-UHFFFAOYSA-N
XLogP3.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-benzyl-3-methylidene-4,5,6,7-tetrahydroisoindol-1-one
CID 11064491
(2Z)-2-(3-benzyl-1,3-benzothiazol-2-ylidene)cyclopentan-1-one
CID 10086551
3-(3-benzyl-5-phenylimidazol-4-yl)-2-methylcyclohex-2-en-1-one
CID 162402925
(3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 795274
tert-butyl 6-benzyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 175695543
(3aS,7aR)-2-benzyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 739301
(3R)-2-benzyl-3-methoxy-4,5,6,7-tetrahydro-3H-isoindol-1-one
CID 40938680
1-benzyl-3-[4-(1-benzyl-4-methyl-2,5-dioxopyrrol-3-yl)-2,5-dioxo-1-[(4-trimethylsilylphenyl)methyl]pyrrol-3-yl]-4-methylpyrrole-2,5-dione
CID 10842045
1-benzyl-3,3,4,4-tetradeuteriopyrrolidine-2,5-dione
CID 171688557
2-benzyl-4-methyl-5,6,7,8-tetrahydroisoquinolin-1-one
CID 123599433
(3aS,7aS)-2-benzyl-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 701534
(3aR,7aR)-2-benzyl-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 701536

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-chloro-3-methyl-5,6-dihydro-4H-indol-2-one?
The IUPAC name of 1-benzyl-7-chloro-3-methyl-5,6-dihydro-4H-indol-2-one (CID 12827998) is 1-benzyl-7-chloro-3-methyl-5,6-dihydro-4H-indol-2-one.
What is the SMILES notation for 1-benzyl-7-chloro-3-methyl-5,6-dihydro-4H-indol-2-one?
The canonical SMILES for 1-benzyl-7-chloro-3-methyl-5,6-dihydro-4H-indol-2-one is CC1=C2CCCC(Cl)=C2N(Cc2ccccc2)C1=O.
What is the InChIKey of 1-benzyl-7-chloro-3-methyl-5,6-dihydro-4H-indol-2-one?
The InChIKey is KSNYHJNDPZIZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO/c1-11-13-8-5-9-14(17)15(13)18(16(11)19)10-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3.
What are the key properties of 1-benzyl-7-chloro-3-methyl-5,6-dihydro-4H-indol-2-one?
1-benzyl-7-chloro-3-methyl-5,6-dihydro-4H-indol-2-one has a molecular weight of 273.76 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-chloro-3-methyl-5,6-dihydro-4H-indol-2-one is sourced from PubChem (CID 12827998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).