1-benzyl-6-chloro-3-hydroxy-3-(2-methylprop-2-enyl)indol-2-one

C19H18ClNO2 — CID 162398533

IUPAC1-benzyl-6-chloro-3-hydroxy-3-(2-methylprop-2-enyl)indol-2-one
SMILESC=C(C)CC1(O)C(=O)N(Cc2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C19H18ClNO2/c1-13(2)11-19(23)16-9-8-15(20)10-17(16)21(18(19)22)12-14-6-4-3-5-7-14/h3-10,23H,1,11-12H2,2H3
InChIKeyNBRIBFGBCJOXQN-UHFFFAOYSA-N
MW327.81 g/mol
LogP4.04
Rot. Bonds4

About 1-benzyl-6-chloro-3-hydroxy-3-(2-methylprop-2-enyl)indol-2-one

1-benzyl-6-chloro-3-hydroxy-3-(2-methylprop-2-enyl)indol-2-one (PubChem CID 162398533) has the molecular formula C19H18ClNO2 and a molecular weight of 327.81 g/mol. Its IUPAC name is 1-benzyl-6-chloro-3-hydroxy-3-(2-methylprop-2-enyl)indol-2-one.

Molecular Properties

Compound Name1-benzyl-6-chloro-3-hydroxy-3-(2-methylprop-2-enyl)indol-2-one
PubChem CID162398533
Molecular FormulaC19H18ClNO2
Molecular Weight327.81 g/mol
Exact Mass327.10
IUPAC Name1-benzyl-6-chloro-3-hydroxy-3-(2-methylprop-2-enyl)indol-2-one
SMILESC=C(C)CC1(O)C(=O)N(Cc2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C19H18ClNO2/c1-13(2)11-19(23)16-9-8-15(20)10-17(16)21(18(19)22)12-14-6-4-3-5-7-14/h3-10,23H,1,11-12H2,2H3
InChIKeyNBRIBFGBCJOXQN-UHFFFAOYSA-N
XLogP4.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-hydroxy-5-methyl-3-(2-methylprop-2-enyl)indol-2-one
CID 162398531
(3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
CID 40874914
(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one
CID 40874961
(3S)-1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 7444535
1-benzyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxyindol-2-one
CID 15999842
1-benzyl-5-chloro-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 4065671
(3R)-1-benzyl-3-hydroxy-3-phenacylindol-2-one
CID 7014468
1-benzyl-5-chloro-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 3306555
(3S)-1-benzyl-3-hydroxy-6-methoxy-3-phenacylindol-2-one
CID 72697841
1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 45259055
(3S)-3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 95731445
1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
CID 66523103

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-chloro-3-hydroxy-3-(2-methylprop-2-enyl)indol-2-one?
The IUPAC name of 1-benzyl-6-chloro-3-hydroxy-3-(2-methylprop-2-enyl)indol-2-one (CID 162398533) is 1-benzyl-6-chloro-3-hydroxy-3-(2-methylprop-2-enyl)indol-2-one.
What is the SMILES notation for 1-benzyl-6-chloro-3-hydroxy-3-(2-methylprop-2-enyl)indol-2-one?
The canonical SMILES for 1-benzyl-6-chloro-3-hydroxy-3-(2-methylprop-2-enyl)indol-2-one is C=C(C)CC1(O)C(=O)N(Cc2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 1-benzyl-6-chloro-3-hydroxy-3-(2-methylprop-2-enyl)indol-2-one?
The InChIKey is NBRIBFGBCJOXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO2/c1-13(2)11-19(23)16-9-8-15(20)10-17(16)21(18(19)22)12-14-6-4-3-5-7-14/h3-10,23H,1,11-12H2,2H3.
What are the key properties of 1-benzyl-6-chloro-3-hydroxy-3-(2-methylprop-2-enyl)indol-2-one?
1-benzyl-6-chloro-3-hydroxy-3-(2-methylprop-2-enyl)indol-2-one has a molecular weight of 327.81 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-chloro-3-hydroxy-3-(2-methylprop-2-enyl)indol-2-one is sourced from PubChem (CID 162398533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).