5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methylindole-2-carboxylic acid

C21H23ClN2O3 — CID 19079658

IUPAC5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methylindole-2-carboxylic acid
SMILESCC(Cc1ccc2c(c1)cc(C(=O)O)n2C)NCC(O)c1cccc(Cl)c1
InChIInChI=1S/C21H23ClN2O3/c1-13(23-12-20(25)15-4-3-5-17(22)10-15)8-14-6-7-18-16(9-14)11-19(21(26)27)24(18)2/h3-7,9-11,13,20,23,25H,8,12H2,1-2H3,(H,26,27)
InChIKeyRUWSMHJNLRUPME-UHFFFAOYSA-N
MW386.88 g/mol
LogP3.78
Rot. Bonds7

About 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methylindole-2-carboxylic acid

5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methylindole-2-carboxylic acid (PubChem CID 19079658) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methylindole-2-carboxylic acid
PubChem CID19079658
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methylindole-2-carboxylic acid
SMILESCC(Cc1ccc2c(c1)cc(C(=O)O)n2C)NCC(O)c1cccc(Cl)c1
InChIInChI=1S/C21H23ClN2O3/c1-13(23-12-20(25)15-4-3-5-17(22)10-15)8-14-6-7-18-16(9-14)11-19(21(26)27)24(18)2/h3-7,9-11,13,20,23,25H,8,12H2,1-2H3,(H,26,27)
InChIKeyRUWSMHJNLRUPME-UHFFFAOYSA-N
XLogP3.78
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[4-(trifluoromethylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid
CID 19079733
5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid
CID 67692574
[1-benzyl-5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]indol-2-yl] methyl carbonate
CID 67692479
(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
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]benzamide
CID 18628146
(1R)-1-(3-chlorophenyl)-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethanol
CID 70005129
1-(3-chlorophenyl)-2-[1-[4-[(4-chlorophenyl)methyl]phenyl]propan-2-ylamino]ethanol
CID 14368686
5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-dihydroindene-2,2-dicarboxylic acid;dihydrochloride
CID 67741616
(1R)-1-(3-chlorophenyl)-2-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]ethanol
CID 70004370
1-(3-chlorophenyl)-2-[1-(3-methoxyphenyl)propan-2-ylamino]ethanol
CID 18628071
dimethyl 5-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methyl-3H-indole-2,2-dicarboxylate
CID 67687533
(E)-3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]prop-2-enamide
CID 88735044

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methylindole-2-carboxylic acid?
The IUPAC name of 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methylindole-2-carboxylic acid (CID 19079658) is 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methylindole-2-carboxylic acid is CC(Cc1ccc2c(c1)cc(C(=O)O)n2C)NCC(O)c1cccc(Cl)c1.
What is the InChIKey of 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methylindole-2-carboxylic acid?
The InChIKey is RUWSMHJNLRUPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-13(23-12-20(25)15-4-3-5-17(22)10-15)8-14-6-7-18-16(9-14)11-19(21(26)27)24(18)2/h3-7,9-11,13,20,23,25H,8,12H2,1-2H3,(H,26,27).
What are the key properties of 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methylindole-2-carboxylic acid?
5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methylindole-2-carboxylic acid has a molecular weight of 386.88 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 19079658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).