[1-benzyl-5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]indol-2-yl] methyl carbonate

C28H29ClN2O4 — CID 67692479

IUPAC[1-benzyl-5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]indol-2-yl] methyl carbonate
SMILESCOC(=O)Oc1cc2cc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)ccc2n1Cc1ccccc1
InChIInChI=1S/C28H29ClN2O4/c1-19(30-17-26(32)22-9-6-10-24(29)15-22)13-21-11-12-25-23(14-21)16-27(35-28(33)34-2)31(25)18-20-7-4-3-5-8-20/h3-12,14-16,19,26,30,32H,13,17-18H2,1-2H3/t19-,26+/m1/s1
InChIKeyUGBZYDJCWDMJTI-BCHFMIIMSA-N
MW493.00 g/mol
LogP5.74
Rot. Bonds9

About [1-benzyl-5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]indol-2-yl] methyl carbonate

[1-benzyl-5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]indol-2-yl] methyl carbonate (PubChem CID 67692479) has the molecular formula C28H29ClN2O4 and a molecular weight of 493.00 g/mol. Its IUPAC name is [1-benzyl-5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]indol-2-yl] methyl carbonate.

Molecular Properties

Compound Name[1-benzyl-5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]indol-2-yl] methyl carbonate
PubChem CID67692479
Molecular FormulaC28H29ClN2O4
Molecular Weight493.00 g/mol
Exact Mass492.18
IUPAC Name[1-benzyl-5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]indol-2-yl] methyl carbonate
SMILESCOC(=O)Oc1cc2cc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)ccc2n1Cc1ccccc1
InChIInChI=1S/C28H29ClN2O4/c1-19(30-17-26(32)22-9-6-10-24(29)15-22)13-21-11-12-25-23(14-21)16-27(35-28(33)34-2)31(25)18-20-7-4-3-5-8-20/h3-12,14-16,19,26,30,32H,13,17-18H2,1-2H3/t19-,26+/m1/s1
InChIKeyUGBZYDJCWDMJTI-BCHFMIIMSA-N
XLogP5.74
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.00
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-benzyl-5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]indol-2-yl] methyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid
CID 67692574
5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-[[4-(trifluoromethylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid
CID 19079733
(1R)-1-(3-chlorophenyl)-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethanol
CID 70005129
1-benzyl-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(1R)-1-phenylethyl]indole-2-carboxamide
CID 10076887
1-(3-chlorophenyl)-2-[1-(3-methoxyphenyl)propan-2-ylamino]ethanol
CID 18628071
5-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-benzylindole-2-carboxylic acid
CID 67015270
(1R)-1-(3-chlorophenyl)-2-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]ethanol
CID 70004370
(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
5-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid
CID 19079579
dibenzyl 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 54439365
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 [1-benzyl-5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]indol-2-yl] methyl carbonate?
The IUPAC name of [1-benzyl-5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]indol-2-yl] methyl carbonate (CID 67692479) is [1-benzyl-5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]indol-2-yl] methyl carbonate.
What is the SMILES notation for [1-benzyl-5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]indol-2-yl] methyl carbonate?
The canonical SMILES for [1-benzyl-5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]indol-2-yl] methyl carbonate is COC(=O)Oc1cc2cc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)ccc2n1Cc1ccccc1.
What is the InChIKey of [1-benzyl-5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]indol-2-yl] methyl carbonate?
The InChIKey is UGBZYDJCWDMJTI-BCHFMIIMSA-N. The full InChI is InChI=1S/C28H29ClN2O4/c1-19(30-17-26(32)22-9-6-10-24(29)15-22)13-21-11-12-25-23(14-21)16-27(35-28(33)34-2)31(25)18-20-7-4-3-5-8-20/h3-12,14-16,19,26,30,32H,13,17-18H2,1-2H3/t19-,26+/m1/s1.
What are the key properties of [1-benzyl-5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]indol-2-yl] methyl carbonate?
[1-benzyl-5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]indol-2-yl] methyl carbonate has a molecular weight of 493.00 g/mol, XLogP of 5.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]indol-2-yl] methyl carbonate is sourced from PubChem (CID 67692479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).