(2S)-1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-2,3-dihydroindole-2-carboxamide

C20H24N2O3 — CID 110921547

IUPAC(2S)-1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-2,3-dihydroindole-2-carboxamide
SMILESCc1ccc(OCC(O)CN2c3ccccc3C[C@H]2C(N)=O)c(C)c1
InChIInChI=1S/C20H24N2O3/c1-13-7-8-19(14(2)9-13)25-12-16(23)11-22-17-6-4-3-5-15(17)10-18(22)20(21)24/h3-9,16,18,23H,10-12H2,1-2H3,(H2,21,24)/t16?,18-/m0/s1
InChIKeyOHLTXFHCZZAZEK-DAFXYXGESA-N
MW340.42 g/mol
LogP1.96
Rot. Bonds6

About (2S)-1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-2,3-dihydroindole-2-carboxamide

(2S)-1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-2,3-dihydroindole-2-carboxamide (PubChem CID 110921547) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is (2S)-1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-2,3-dihydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-2,3-dihydroindole-2-carboxamide
PubChem CID110921547
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name(2S)-1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-2,3-dihydroindole-2-carboxamide
SMILESCc1ccc(OCC(O)CN2c3ccccc3C[C@H]2C(N)=O)c(C)c1
InChIInChI=1S/C20H24N2O3/c1-13-7-8-19(14(2)9-13)25-12-16(23)11-22-17-6-4-3-5-15(17)10-18(22)20(21)24/h3-9,16,18,23H,10-12H2,1-2H3,(H2,21,24)/t16?,18-/m0/s1
InChIKeyOHLTXFHCZZAZEK-DAFXYXGESA-N
XLogP1.96
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-2-[2-hydroxy-3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 87040204
(2R)-1-(2,4-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1036651
1-(2,4-dimethylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride
CID 24761594
1-(3-ethoxy-2-hydroxypropyl)-2,3-dihydroindole-2-carboxylic acid
CID 80566995
1-(2,4-dimethylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2770308
cyclopropyl-[4-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 52533613
1-(2,4-dimethylphenoxy)-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol
CID 2770301
(2S)-1-(2,4-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 11863217
1-(2,4-dimethylphenoxy)-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 2770287
1-(2,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol dichloride
CID 21237602
1-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-3-ethylbenzimidazol-2-one
CID 52566018
N-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-N-methylacetamide
CID 110910642

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-2,3-dihydroindole-2-carboxamide?
The IUPAC name of (2S)-1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-2,3-dihydroindole-2-carboxamide (CID 110921547) is (2S)-1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-2,3-dihydroindole-2-carboxamide.
What is the SMILES notation for (2S)-1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-2,3-dihydroindole-2-carboxamide?
The canonical SMILES for (2S)-1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-2,3-dihydroindole-2-carboxamide is Cc1ccc(OCC(O)CN2c3ccccc3C[C@H]2C(N)=O)c(C)c1.
What is the InChIKey of (2S)-1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-2,3-dihydroindole-2-carboxamide?
The InChIKey is OHLTXFHCZZAZEK-DAFXYXGESA-N. The full InChI is InChI=1S/C20H24N2O3/c1-13-7-8-19(14(2)9-13)25-12-16(23)11-22-17-6-4-3-5-15(17)10-18(22)20(21)24/h3-9,16,18,23H,10-12H2,1-2H3,(H2,21,24)/t16?,18-/m0/s1.
What are the key properties of (2S)-1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-2,3-dihydroindole-2-carboxamide?
(2S)-1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-2,3-dihydroindole-2-carboxamide has a molecular weight of 340.42 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-2,3-dihydroindole-2-carboxamide is sourced from PubChem (CID 110921547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).