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

C25H29ClN2O6 — CID 67650217

IUPACdimethyl 1-acetyl-5-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-3H-indole-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2cc(CC(C)NC[C@@H](O)c3cccc(Cl)c3)ccc2N1C(C)=O
InChIInChI=1S/C25H29ClN2O6/c1-15(27-14-22(30)18-6-5-7-20(26)12-18)10-17-8-9-21-19(11-17)13-25(23(31)33-3,24(32)34-4)28(21)16(2)29/h5-9,11-12,15,22,27,30H,10,13-14H2,1-4H3/t15?,22-/m1/s1
InChIKeyOYGHAHVSOSFAMM-ZZAPORBBSA-N
MW488.97 g/mol
LogP2.59
Rot. Bonds8

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

dimethyl 1-acetyl-5-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-3H-indole-2,2-dicarboxylate (PubChem CID 67650217) has the molecular formula C25H29ClN2O6 and a molecular weight of 488.97 g/mol. Its IUPAC name is dimethyl 1-acetyl-5-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-3H-indole-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-acetyl-5-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-3H-indole-2,2-dicarboxylate
PubChem CID67650217
Molecular FormulaC25H29ClN2O6
Molecular Weight488.97 g/mol
Exact Mass488.17
IUPAC Namedimethyl 1-acetyl-5-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-3H-indole-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2cc(CC(C)NC[C@@H](O)c3cccc(Cl)c3)ccc2N1C(C)=O
InChIInChI=1S/C25H29ClN2O6/c1-15(27-14-22(30)18-6-5-7-20(26)12-18)10-17-8-9-21-19(11-17)13-25(23(31)33-3,24(32)34-4)28(21)16(2)29/h5-9,11-12,15,22,27,30H,10,13-14H2,1-4H3/t15?,22-/m1/s1
InChIKeyOYGHAHVSOSFAMM-ZZAPORBBSA-N
XLogP2.59
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.97
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

dimethyl 5-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methyl-3H-indole-2,2-dicarboxylate
CID 67687533
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
(1R)-1-(3-chlorophenyl)-2-[[(2S)-1-(3-fluoro-4-methoxyphenyl)propan-2-yl]amino]ethanol
CID 44522746
(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

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-acetyl-5-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-3H-indole-2,2-dicarboxylate?
The IUPAC name of dimethyl 1-acetyl-5-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-3H-indole-2,2-dicarboxylate (CID 67650217) is dimethyl 1-acetyl-5-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-3H-indole-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 1-acetyl-5-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-3H-indole-2,2-dicarboxylate?
The canonical SMILES for dimethyl 1-acetyl-5-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-3H-indole-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2cc(CC(C)NC[C@@H](O)c3cccc(Cl)c3)ccc2N1C(C)=O.
What is the InChIKey of dimethyl 1-acetyl-5-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-3H-indole-2,2-dicarboxylate?
The InChIKey is OYGHAHVSOSFAMM-ZZAPORBBSA-N. The full InChI is InChI=1S/C25H29ClN2O6/c1-15(27-14-22(30)18-6-5-7-20(26)12-18)10-17-8-9-21-19(11-17)13-25(23(31)33-3,24(32)34-4)28(21)16(2)29/h5-9,11-12,15,22,27,30H,10,13-14H2,1-4H3/t15?,22-/m1/s1.
What are the key properties of dimethyl 1-acetyl-5-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-3H-indole-2,2-dicarboxylate?
dimethyl 1-acetyl-5-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-3H-indole-2,2-dicarboxylate has a molecular weight of 488.97 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-acetyl-5-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-3H-indole-2,2-dicarboxylate is sourced from PubChem (CID 67650217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).