5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-dihydroindene-2,2-dicarboxylic acid;dihydrochloride

C22H26Cl3NO5 — CID 67741616

IUPAC5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-dihydroindene-2,2-dicarboxylic acid;dihydrochloride
SMILESC[C@H](Cc1ccc2c(c1)CC(C(=O)O)(C(=O)O)C2)NC[C@H](O)c1cccc(Cl)c1.Cl.Cl
InChIInChI=1S/C22H24ClNO5.2ClH/c1-13(24-12-19(25)15-3-2-4-18(23)9-15)7-14-5-6-16-10-22(20(26)27,21(28)29)11-17(16)8-14;;/h2-6,8-9,13,19,24-25H,7,10-12H2,1H3,(H,26,27)(H,28,29);2*1H/t13-,19+;;/m1../s1
InChIKeyMMFHTTXDLJKDGG-KUSVNOJNSA-N
MW490.81 g/mol
LogP3.69
Rot. Bonds8

About 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-dihydroindene-2,2-dicarboxylic acid;dihydrochloride

5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-dihydroindene-2,2-dicarboxylic acid;dihydrochloride (PubChem CID 67741616) has the molecular formula C22H26Cl3NO5 and a molecular weight of 490.81 g/mol. Its IUPAC name is 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-dihydroindene-2,2-dicarboxylic acid;dihydrochloride.

Molecular Properties

Compound Name5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-dihydroindene-2,2-dicarboxylic acid;dihydrochloride
PubChem CID67741616
Molecular FormulaC22H26Cl3NO5
Molecular Weight490.81 g/mol
Exact Mass489.09
IUPAC Name5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-dihydroindene-2,2-dicarboxylic acid;dihydrochloride
SMILESC[C@H](Cc1ccc2c(c1)CC(C(=O)O)(C(=O)O)C2)NC[C@H](O)c1cccc(Cl)c1.Cl.Cl
InChIInChI=1S/C22H24ClNO5.2ClH/c1-13(24-12-19(25)15-3-2-4-18(23)9-15)7-14-5-6-16-10-22(20(26)27,21(28)29)11-17(16)8-14;;/h2-6,8-9,13,19,24-25H,7,10-12H2,1H3,(H,26,27)(H,28,29);2*1H/t13-,19+;;/m1../s1
InChIKeyMMFHTTXDLJKDGG-KUSVNOJNSA-N
XLogP3.69
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.81
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[2-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]ethyl]phenyl]propan-2-yl]amino]ethanol
CID 44522818
dimethyl 5-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methyl-3H-indole-2,2-dicarboxylate
CID 67687533
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]benzamide
CID 18628146
1-(3-chlorophenyl)-2-[1-[4-[(4-chlorophenyl)methyl]phenyl]propan-2-ylamino]ethanol
CID 14368686
dimethyl 1-acetyl-5-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-3H-indole-2,2-dicarboxylate
CID 67650217
5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2,2-diphenylethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid;hydrochloride
CID 172837234
(1R)-1-(3-chlorophenyl)-2-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]ethanol
CID 70004370
5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methylindole-2-carboxylic acid
CID 19079658
5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 4281354
(1R)-1-(3-chlorophenyl)-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethanol
CID 70005129
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[3-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]propoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride
CID 44522840
dimethyl 1-(benzenesulfonyl)-5-[(2R)-2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-3H-indole-2,2-dicarboxylate
CID 67650193

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-dihydroindene-2,2-dicarboxylic acid;dihydrochloride?
The IUPAC name of 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-dihydroindene-2,2-dicarboxylic acid;dihydrochloride (CID 67741616) is 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-dihydroindene-2,2-dicarboxylic acid;dihydrochloride.
What is the SMILES notation for 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-dihydroindene-2,2-dicarboxylic acid;dihydrochloride?
The canonical SMILES for 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-dihydroindene-2,2-dicarboxylic acid;dihydrochloride is C[C@H](Cc1ccc2c(c1)CC(C(=O)O)(C(=O)O)C2)NC[C@H](O)c1cccc(Cl)c1.Cl.Cl.
What is the InChIKey of 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-dihydroindene-2,2-dicarboxylic acid;dihydrochloride?
The InChIKey is MMFHTTXDLJKDGG-KUSVNOJNSA-N. The full InChI is InChI=1S/C22H24ClNO5.2ClH/c1-13(24-12-19(25)15-3-2-4-18(23)9-15)7-14-5-6-16-10-22(20(26)27,21(28)29)11-17(16)8-14;;/h2-6,8-9,13,19,24-25H,7,10-12H2,1H3,(H,26,27)(H,28,29);2*1H/t13-,19+;;/m1../s1.
What are the key properties of 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-dihydroindene-2,2-dicarboxylic acid;dihydrochloride?
5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-dihydroindene-2,2-dicarboxylic acid;dihydrochloride has a molecular weight of 490.81 g/mol, XLogP of 3.69, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-dihydroindene-2,2-dicarboxylic acid;dihydrochloride is sourced from PubChem (CID 67741616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).