1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]-2-[1-(2-methyl-1H-indol-5-yl)butan-2-ylamino]ethanol

C29H34N2O3 — CID 142881857

IUPAC1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]-2-[1-(2-methyl-1H-indol-5-yl)butan-2-ylamino]ethanol
SMILESCCC(Cc1ccc2[nH]c(C)cc2c1)NCC(O)c1ccc(OCc2ccccc2)c(CO)c1
InChIInChI=1S/C29H34N2O3/c1-3-26(15-22-9-11-27-24(14-22)13-20(2)31-27)30-17-28(33)23-10-12-29(25(16-23)18-32)34-19-21-7-5-4-6-8-21/h4-14,16,26,28,30-33H,3,15,17-19H2,1-2H3
InChIKeyNESWMUFEWMHMSA-UHFFFAOYSA-N
MW458.60 g/mol
LogP5.19
Rot. Bonds11

About 1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]-2-[1-(2-methyl-1H-indol-5-yl)butan-2-ylamino]ethanol

1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]-2-[1-(2-methyl-1H-indol-5-yl)butan-2-ylamino]ethanol (PubChem CID 142881857) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]-2-[1-(2-methyl-1H-indol-5-yl)butan-2-ylamino]ethanol.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]-2-[1-(2-methyl-1H-indol-5-yl)butan-2-ylamino]ethanol
PubChem CID142881857
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]-2-[1-(2-methyl-1H-indol-5-yl)butan-2-ylamino]ethanol
SMILESCCC(Cc1ccc2[nH]c(C)cc2c1)NCC(O)c1ccc(OCc2ccccc2)c(CO)c1
InChIInChI=1S/C29H34N2O3/c1-3-26(15-22-9-11-27-24(14-22)13-20(2)31-27)30-17-28(33)23-10-12-29(25(16-23)18-32)34-19-21-7-5-4-6-8-21/h4-14,16,26,28,30-33H,3,15,17-19H2,1-2H3
InChIKeyNESWMUFEWMHMSA-UHFFFAOYSA-N
XLogP5.19
TPSA77.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]butyl]-1H-indole-2-carboxylic acid
CID 142881858
5-[(2S)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]butyl]-1H-indole-2-carboxylic acid
CID 69109769
5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]-N-[(2-methoxyphenyl)methyl]-1H-indole-2-carboxamide
CID 10391867
2-bromo-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol
CID 72834291
2-[1-(3,4-dimethoxyphenyl)butan-2-ylamino]-1-phenylethanol
CID 18628046
(1R)-2-amino-1-[3,5-bis(phenylmethoxy)phenyl]ethanol;(1R)-2-amino-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol
CID 158431070
N-benzyl-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-methyl-1H-indole-2-carboxamide
CID 20751571
[3-[2-[[(2R)-2-hydroxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl] butanoate
CID 91021302
ethyl 5-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]propyl]-1-methylindole-2-carboxylate
CID 69109839
ethyl 5-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]propyl]-1-ethylindole-2-carboxylate
CID 69109237
5-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-[(3-methoxy-2-methylphenyl)methyl]-1H-indole-2-carboxamide
CID 69109663
2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[[(2R)-1-[4-(2-phenylmethoxyethoxy)phenyl]propan-2-yl]amino]ethyl]phenol
CID 10195165

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]-2-[1-(2-methyl-1H-indol-5-yl)butan-2-ylamino]ethanol?
The IUPAC name of 1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]-2-[1-(2-methyl-1H-indol-5-yl)butan-2-ylamino]ethanol (CID 142881857) is 1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]-2-[1-(2-methyl-1H-indol-5-yl)butan-2-ylamino]ethanol.
What is the SMILES notation for 1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]-2-[1-(2-methyl-1H-indol-5-yl)butan-2-ylamino]ethanol?
The canonical SMILES for 1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]-2-[1-(2-methyl-1H-indol-5-yl)butan-2-ylamino]ethanol is CCC(Cc1ccc2[nH]c(C)cc2c1)NCC(O)c1ccc(OCc2ccccc2)c(CO)c1.
What is the InChIKey of 1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]-2-[1-(2-methyl-1H-indol-5-yl)butan-2-ylamino]ethanol?
The InChIKey is NESWMUFEWMHMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-3-26(15-22-9-11-27-24(14-22)13-20(2)31-27)30-17-28(33)23-10-12-29(25(16-23)18-32)34-19-21-7-5-4-6-8-21/h4-14,16,26,28,30-33H,3,15,17-19H2,1-2H3.
What are the key properties of 1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]-2-[1-(2-methyl-1H-indol-5-yl)butan-2-ylamino]ethanol?
1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]-2-[1-(2-methyl-1H-indol-5-yl)butan-2-ylamino]ethanol has a molecular weight of 458.60 g/mol, XLogP of 5.19, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]-2-[1-(2-methyl-1H-indol-5-yl)butan-2-ylamino]ethanol is sourced from PubChem (CID 142881857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).