(3-chloro-4,6-dihydroxy-2-methylphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone

C17H17ClN2O3 — CID 172613755

IUPAC(3-chloro-4,6-dihydroxy-2-methylphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone
SMILESCNc1cccc2c1CN(C(=O)c1c(O)cc(O)c(Cl)c1C)C2
InChIInChI=1S/C17H17ClN2O3/c1-9-15(13(21)6-14(22)16(9)18)17(23)20-7-10-4-3-5-12(19-2)11(10)8-20/h3-6,19,21-22H,7-8H2,1-2H3
InChIKeyZAFOGGHATIQWEQ-UHFFFAOYSA-N
MW332.79 g/mol
LogP3.26
Rot. Bonds2

About (3-chloro-4,6-dihydroxy-2-methylphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone

(3-chloro-4,6-dihydroxy-2-methylphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 172613755) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is (3-chloro-4,6-dihydroxy-2-methylphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4,6-dihydroxy-2-methylphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone
PubChem CID172613755
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name(3-chloro-4,6-dihydroxy-2-methylphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone
SMILESCNc1cccc2c1CN(C(=O)c1c(O)cc(O)c(Cl)c1C)C2
InChIInChI=1S/C17H17ClN2O3/c1-9-15(13(21)6-14(22)16(9)18)17(23)20-7-10-4-3-5-12(19-2)11(10)8-20/h3-6,19,21-22H,7-8H2,1-2H3
InChIKeyZAFOGGHATIQWEQ-UHFFFAOYSA-N
XLogP3.26
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chloro-4,6-dihydroperoxyphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone
CID 172614136
N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylprop-2-enamide
CID 172614098
(E)-4-(dimethylamino)-N-[2-(2-ethoxy-4,6-dihydroxy-3-methylbenzoyl)-1,3-dihydroisoindol-4-yl]but-2-enamide
CID 168899341
(E)-N-[2-[2-(cyclohexylmethoxy)-4,6-dihydroxy-3-methylbenzoyl]-1,3-dihydroisoindol-4-yl]-4-pyrrolidin-1-ylbut-2-enamide
CID 168899379
[4-(cyclohexylamino)-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
CID 58245989
[2-[[3-(2,3-dimethylphenyl)-1-methylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone
CID 164613206
1-[3-[4-(methylamino)-1,3-dihydroisoindol-2-yl]phenyl]ethanone
CID 117006160
1-[4-[4-(methylamino)-1,3-dihydroisoindol-2-yl]phenyl]ethanone
CID 117006161
(4-fluoro-1,3-dihydroisoindol-2-yl)-[2-[[3-(2-fluoro-3-methylphenyl)-1-methylpyrazol-5-yl]amino]-4,6-dihydroxyphenyl]methanone
CID 164620832
5-(4-chloro-1,3-dihydroisoindole-2-carbonyl)-2-hydroxybenzoic acid
CID 170966642
N-methyl-2-(3-methylphenyl)-1,3-dihydroisoindol-4-amine
CID 117006133
N-[2-(3-chloro-2-fluoro-6-hydroxy-4-methoxybenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylprop-2-enamide
CID 172613778

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4,6-dihydroxy-2-methylphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of (3-chloro-4,6-dihydroxy-2-methylphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone (CID 172613755) is (3-chloro-4,6-dihydroxy-2-methylphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for (3-chloro-4,6-dihydroxy-2-methylphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for (3-chloro-4,6-dihydroxy-2-methylphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone is CNc1cccc2c1CN(C(=O)c1c(O)cc(O)c(Cl)c1C)C2.
What is the InChIKey of (3-chloro-4,6-dihydroxy-2-methylphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is ZAFOGGHATIQWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-9-15(13(21)6-14(22)16(9)18)17(23)20-7-10-4-3-5-12(19-2)11(10)8-20/h3-6,19,21-22H,7-8H2,1-2H3.
What are the key properties of (3-chloro-4,6-dihydroxy-2-methylphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone?
(3-chloro-4,6-dihydroxy-2-methylphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 332.79 g/mol, XLogP of 3.26, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4,6-dihydroxy-2-methylphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 172613755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).