methyl 3-[(2R)-2-hydroxy-3-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propoxy]benzoate

C28H30N2O5 — CID 41051598

IUPACmethyl 3-[(2R)-2-hydroxy-3-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propoxy]benzoate
SMILESCOC(=O)c1cccc(OC[C@H](O)CNC[C@H](c2ccc(OC)cc2)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C28H30N2O5/c1-33-22-12-10-19(11-13-22)25(26-17-30-27-9-4-3-8-24(26)27)16-29-15-21(31)18-35-23-7-5-6-20(14-23)28(32)34-2/h3-14,17,21,25,29-31H,15-16,18H2,1-2H3/t21-,25-/m1/s1
InChIKeyVJXRGCWSYCDXAG-PXDATVDWSA-N
MW474.56 g/mol
LogP4.12
Rot. Bonds11

About methyl 3-[(2R)-2-hydroxy-3-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propoxy]benzoate

methyl 3-[(2R)-2-hydroxy-3-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propoxy]benzoate (PubChem CID 41051598) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is methyl 3-[(2R)-2-hydroxy-3-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2R)-2-hydroxy-3-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propoxy]benzoate
PubChem CID41051598
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Namemethyl 3-[(2R)-2-hydroxy-3-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propoxy]benzoate
SMILESCOC(=O)c1cccc(OC[C@H](O)CNC[C@H](c2ccc(OC)cc2)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C28H30N2O5/c1-33-22-12-10-19(11-13-22)25(26-17-30-27-9-4-3-8-24(26)27)16-29-15-21(31)18-35-23-7-5-6-20(14-23)28(32)34-2/h3-14,17,21,25,29-31H,15-16,18H2,1-2H3/t21-,25-/m1/s1
InChIKeyVJXRGCWSYCDXAG-PXDATVDWSA-N
XLogP4.12
TPSA92.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(2R)-2-hydroxy-3-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propoxy]benzoate with MolForge

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Related Compounds

3-fluoro-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]benzamide
CID 43003893
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide
CID 31216063
1-[2-fluoro-6-[[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]phenyl]ethanone
CID 55431981
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]butanamide
CID 31818454
2-(3,4-dimethylphenoxy)-N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]acetamide
CID 35129166
1-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-phenylurea
CID 40880801
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-(methanesulfonamido)benzamide
CID 37311265
N-[(2R)-2-(4-bromophenyl)-2-(1H-indol-3-yl)ethyl]-4-methoxybenzamide
CID 35124184
4-chloro-N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]benzamide
CID 35128972
(2R)-2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-N-methylpropanamide
CID 8645036
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(4-methylphenoxy)acetamide
CID 17014566
2-(4-fluorophenoxy)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]acetamide
CID 17014560

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R)-2-hydroxy-3-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propoxy]benzoate?
The IUPAC name of methyl 3-[(2R)-2-hydroxy-3-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propoxy]benzoate (CID 41051598) is methyl 3-[(2R)-2-hydroxy-3-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propoxy]benzoate.
What is the SMILES notation for methyl 3-[(2R)-2-hydroxy-3-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propoxy]benzoate?
The canonical SMILES for methyl 3-[(2R)-2-hydroxy-3-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propoxy]benzoate is COC(=O)c1cccc(OC[C@H](O)CNC[C@H](c2ccc(OC)cc2)c2c[nH]c3ccccc23)c1.
What is the InChIKey of methyl 3-[(2R)-2-hydroxy-3-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propoxy]benzoate?
The InChIKey is VJXRGCWSYCDXAG-PXDATVDWSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-33-22-12-10-19(11-13-22)25(26-17-30-27-9-4-3-8-24(26)27)16-29-15-21(31)18-35-23-7-5-6-20(14-23)28(32)34-2/h3-14,17,21,25,29-31H,15-16,18H2,1-2H3/t21-,25-/m1/s1.
What are the key properties of methyl 3-[(2R)-2-hydroxy-3-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propoxy]benzoate?
methyl 3-[(2R)-2-hydroxy-3-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propoxy]benzoate has a molecular weight of 474.56 g/mol, XLogP of 4.12, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R)-2-hydroxy-3-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propoxy]benzoate is sourced from PubChem (CID 41051598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).