methyl 2-[[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]oxy]acetate

C22H25ClN2O4 — CID 11373418

IUPACmethyl 2-[[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]oxy]acetate
SMILESCOC(=O)COc1cccc2c(CC(C)NC[C@H](O)c3cccc(Cl)c3)c[nH]c12
InChIInChI=1S/C22H25ClN2O4/c1-14(24-12-19(26)15-5-3-6-17(23)10-15)9-16-11-25-22-18(16)7-4-8-20(22)29-13-21(27)28-2/h3-8,10-11,14,19,24-26H,9,12-13H2,1-2H3/t14?,19-/m0/s1
InChIKeyGBDSYNHPPHBHMR-PKDNWHCCSA-N
MW416.91 g/mol
LogP3.63
Rot. Bonds9

About methyl 2-[[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]oxy]acetate

methyl 2-[[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]oxy]acetate (PubChem CID 11373418) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is methyl 2-[[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]oxy]acetate
PubChem CID11373418
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC Namemethyl 2-[[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]oxy]acetate
SMILESCOC(=O)COc1cccc2c(CC(C)NC[C@H](O)c3cccc(Cl)c3)c[nH]c12
InChIInChI=1S/C22H25ClN2O4/c1-14(24-12-19(26)15-5-3-6-17(23)10-15)9-16-11-25-22-18(16)7-4-8-20(22)29-13-21(27)28-2/h3-8,10-11,14,19,24-26H,9,12-13H2,1-2H3/t14?,19-/m0/s1
InChIKeyGBDSYNHPPHBHMR-PKDNWHCCSA-N
XLogP3.63
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]oxy]acetate with MolForge

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Related Compounds

Rafabegron
CID 5493324
7-Benzyloxytryptamine
CID 260806
(3-{2-[(R)-2-(3-Chloro-phenyl)-2-hydroxy-ethylamino]-propyl}-1H-indol-7-yloxy)-acetic acid
CID 6916441
(R)-1-(3-Chloro-phenyl)-2-[2-(7-methoxy-1H-indol-3-yl)-1-methyl-ethylamino]-ethanol
CID 9906822
(R)-1-(3-Chloro-phenyl)-2-[2-(7-ethoxy-1H-indol-3-yl)-1-methyl-ethylamino]-ethanol
CID 11199616
(R)-1-((R)-3-Chloro-phenyl)-2-[2-(7-methoxy-1H-indol-3-yl)-1-methyl-ethylamino]-ethanol
CID 11268355
(2-{2-[(R)-2-(3-Chloro-phenyl)-2-hydroxy-ethylamino]-ethyl}-1H-indol-7-yloxy)-acetic acid
CID 44303556
1-(3-Chloro-phenyl)-2-[2-(7-methoxy-1H-indol-3-yl)-1-methyl-ethylamino]-ethanol
CID 11187476
Methanesulfonic acid 3-{(R)-2-[(R)-2-(3-benzyloxy-phenyl)-2-hydroxy-ethylamino]-propyl}-1H-indol-7-yl ester
CID 44392508
(3-{2-[(R)-2-((S)-3-Chloro-phenyl)-2-hydroxy-ethylamino]-propyl}-1H-indol-7-yloxy)-acetic acid
CID 213051
(R)-1-((S)-3-Chloro-phenyl)-2-[2-(7-methoxy-1H-indol-3-yl)-1-methyl-ethylamino]-ethanol
CID 11152564
(R)-1-(3-Chloro-phenyl)-2-[2-(7-isopropoxy-1H-indol-3-yl)-1-methyl-ethylamino]-ethanol
CID 11165102

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]oxy]acetate?
The IUPAC name of methyl 2-[[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]oxy]acetate (CID 11373418) is methyl 2-[[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]oxy]acetate is COC(=O)COc1cccc2c(CC(C)NC[C@H](O)c3cccc(Cl)c3)c[nH]c12.
What is the InChIKey of methyl 2-[[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]oxy]acetate?
The InChIKey is GBDSYNHPPHBHMR-PKDNWHCCSA-N. The full InChI is InChI=1S/C22H25ClN2O4/c1-14(24-12-19(26)15-5-3-6-17(23)10-15)9-16-11-25-22-18(16)7-4-8-20(22)29-13-21(27)28-2/h3-8,10-11,14,19,24-26H,9,12-13H2,1-2H3/t14?,19-/m0/s1.
What are the key properties of methyl 2-[[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]oxy]acetate?
methyl 2-[[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]oxy]acetate has a molecular weight of 416.91 g/mol, XLogP of 3.63, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]oxy]acetate is sourced from PubChem (CID 11373418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).