dimethyl 5-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methyl-3H-indole-2,2-dicarboxylate

C24H29ClN2O5 — CID 67687533

IUPACdimethyl 5-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methyl-3H-indole-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2cc(CC(C)NC[C@H](O)c3cccc(Cl)c3)ccc2N1C
InChIInChI=1S/C24H29ClN2O5/c1-15(26-14-21(28)17-6-5-7-19(25)12-17)10-16-8-9-20-18(11-16)13-24(27(20)2,22(29)31-3)23(30)32-4/h5-9,11-12,15,21,26,28H,10,13-14H2,1-4H3/t15?,21-/m0/s1
InChIKeyMIUWMVBKAUFIFF-FXMQYSIJSA-N
MW460.96 g/mol
LogP2.67
Rot. Bonds8

About dimethyl 5-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methyl-3H-indole-2,2-dicarboxylate

dimethyl 5-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methyl-3H-indole-2,2-dicarboxylate (PubChem CID 67687533) has the molecular formula C24H29ClN2O5 and a molecular weight of 460.96 g/mol. Its IUPAC name is dimethyl 5-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methyl-3H-indole-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methyl-3H-indole-2,2-dicarboxylate
PubChem CID67687533
Molecular FormulaC24H29ClN2O5
Molecular Weight460.96 g/mol
Exact Mass460.18
IUPAC Namedimethyl 5-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methyl-3H-indole-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2cc(CC(C)NC[C@H](O)c3cccc(Cl)c3)ccc2N1C
InChIInChI=1S/C24H29ClN2O5/c1-15(26-14-21(28)17-6-5-7-19(25)12-17)10-16-8-9-20-18(11-16)13-24(27(20)2,22(29)31-3)23(30)32-4/h5-9,11-12,15,21,26,28H,10,13-14H2,1-4H3/t15?,21-/m0/s1
InChIKeyMIUWMVBKAUFIFF-FXMQYSIJSA-N
XLogP2.67
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl 5-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methyl-3H-indole-2,2-dicarboxylate with MolForge

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Related Compounds

dimethyl 1-acetyl-5-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-3H-indole-2,2-dicarboxylate
CID 67650217
dimethyl 1-(benzenesulfonyl)-5-[(2R)-2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-3H-indole-2,2-dicarboxylate
CID 67650193
5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-dihydroindene-2,2-dicarboxylic acid;dihydrochloride
CID 67741616
1-(3-chlorophenyl)-2-[1-(3-methoxyphenyl)propan-2-ylamino]ethanol
CID 18628071
(1R)-1-(3-chlorophenyl)-2-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]ethanol
CID 70004370
(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
(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
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrobromide
CID 6918146
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]benzamide
CID 18628146
5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methylindole-2-carboxylic acid
CID 19079658
(1R)-1-(3-chlorophenyl)-2-[[(2S)-1-(3-fluoro-4-methoxyphenyl)propan-2-yl]amino]ethanol
CID 44522746

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methyl-3H-indole-2,2-dicarboxylate?
The IUPAC name of dimethyl 5-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methyl-3H-indole-2,2-dicarboxylate (CID 67687533) is dimethyl 5-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methyl-3H-indole-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 5-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methyl-3H-indole-2,2-dicarboxylate?
The canonical SMILES for dimethyl 5-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methyl-3H-indole-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2cc(CC(C)NC[C@H](O)c3cccc(Cl)c3)ccc2N1C.
What is the InChIKey of dimethyl 5-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methyl-3H-indole-2,2-dicarboxylate?
The InChIKey is MIUWMVBKAUFIFF-FXMQYSIJSA-N. The full InChI is InChI=1S/C24H29ClN2O5/c1-15(26-14-21(28)17-6-5-7-19(25)12-17)10-16-8-9-20-18(11-16)13-24(27(20)2,22(29)31-3)23(30)32-4/h5-9,11-12,15,21,26,28H,10,13-14H2,1-4H3/t15?,21-/m0/s1.
What are the key properties of dimethyl 5-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methyl-3H-indole-2,2-dicarboxylate?
dimethyl 5-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methyl-3H-indole-2,2-dicarboxylate has a molecular weight of 460.96 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methyl-3H-indole-2,2-dicarboxylate is sourced from PubChem (CID 67687533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).