5-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]butyl]-1H-indole-2-carboxylic acid

C29H32N2O5 — CID 142881858

IUPAC5-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]butyl]-1H-indole-2-carboxylic acid
SMILESCC[C@H](Cc1ccc2[nH]c(C(=O)O)cc2c1)NC[C@H](O)c1ccc(OCc2ccccc2)c(CO)c1
InChIInChI=1S/C29H32N2O5/c1-2-24(13-20-8-10-25-22(12-20)15-26(31-25)29(34)35)30-16-27(33)21-9-11-28(23(14-21)17-32)36-18-19-6-4-3-5-7-19/h3-12,14-15,24,27,30-33H,2,13,16-18H2,1H3,(H,34,35)/t24-,27+/m1/s1
InChIKeyIXIDIPMYUUAYDQ-SQHAQQRYSA-N
MW488.58 g/mol
LogP4.58
Rot. Bonds12

About 5-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]butyl]-1H-indole-2-carboxylic acid

5-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]butyl]-1H-indole-2-carboxylic acid (PubChem CID 142881858) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is 5-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]butyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]butyl]-1H-indole-2-carboxylic acid
PubChem CID142881858
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Name5-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]butyl]-1H-indole-2-carboxylic acid
SMILESCC[C@H](Cc1ccc2[nH]c(C(=O)O)cc2c1)NC[C@H](O)c1ccc(OCc2ccccc2)c(CO)c1
InChIInChI=1S/C29H32N2O5/c1-2-24(13-20-8-10-25-22(12-20)15-26(31-25)29(34)35)30-16-27(33)21-9-11-28(23(14-21)17-32)36-18-19-6-4-3-5-7-19/h3-12,14-15,24,27,30-33H,2,13,16-18H2,1H3,(H,34,35)/t24-,27+/m1/s1
InChIKeyIXIDIPMYUUAYDQ-SQHAQQRYSA-N
XLogP4.58
TPSA114.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 54.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 5-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]butyl]-1H-indole-2-carboxylic acid with MolForge

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Related Compounds

1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]-2-[1-(2-methyl-1H-indol-5-yl)butan-2-ylamino]ethanol
CID 142881857
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
N-benzyl-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-methyl-1H-indole-2-carboxamide
CID 20751571
2-bromo-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol
CID 72834291
N-[(4-hydroxy-2,6-dimethoxyphenyl)methyl]-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide
CID 20751568
N-[(4-fluorophenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide
CID 59979258
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
3-(hydroxymethyl)-4-phenylmethoxybenzoic acid
CID 90442233
(1R)-2-amino-1-[3,5-bis(phenylmethoxy)phenyl]ethanol;(1R)-2-amino-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol
CID 158431070
[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

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]butyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]butyl]-1H-indole-2-carboxylic acid (CID 142881858) is 5-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]butyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]butyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]butyl]-1H-indole-2-carboxylic acid is CC[C@H](Cc1ccc2[nH]c(C(=O)O)cc2c1)NC[C@H](O)c1ccc(OCc2ccccc2)c(CO)c1.
What is the InChIKey of 5-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]butyl]-1H-indole-2-carboxylic acid?
The InChIKey is IXIDIPMYUUAYDQ-SQHAQQRYSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-2-24(13-20-8-10-25-22(12-20)15-26(31-25)29(34)35)30-16-27(33)21-9-11-28(23(14-21)17-32)36-18-19-6-4-3-5-7-19/h3-12,14-15,24,27,30-33H,2,13,16-18H2,1H3,(H,34,35)/t24-,27+/m1/s1.
What are the key properties of 5-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]butyl]-1H-indole-2-carboxylic acid?
5-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]butyl]-1H-indole-2-carboxylic acid has a molecular weight of 488.58 g/mol, XLogP of 4.58, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]butyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 142881858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).