3-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]-1H-indole-6-carboxylic acid

C26H28N2O4S — CID 58847510

IUPAC3-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]-1H-indole-6-carboxylic acid
SMILESCC(C)(Cc1c[nH]c2cc(C(=O)O)ccc12)NC[C@H](O)COc1ccccc1-c1cccs1
InChIInChI=1S/C26H28N2O4S/c1-26(2,13-18-14-27-22-12-17(25(30)31)9-10-20(18)22)28-15-19(29)16-32-23-7-4-3-6-21(23)24-8-5-11-33-24/h3-12,14,19,27-29H,13,15-16H2,1-2H3,(H,30,31)/t19-/m0/s1
InChIKeyFEAIXPNOZNFMCH-IBGZPJMESA-N
MW464.59 g/mol
LogP4.95
Rot. Bonds10

About 3-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]-1H-indole-6-carboxylic acid

3-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]-1H-indole-6-carboxylic acid (PubChem CID 58847510) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is 3-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name3-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]-1H-indole-6-carboxylic acid
PubChem CID58847510
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Name3-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]-1H-indole-6-carboxylic acid
SMILESCC(C)(Cc1c[nH]c2cc(C(=O)O)ccc12)NC[C@H](O)COc1ccccc1-c1cccs1
InChIInChI=1S/C26H28N2O4S/c1-26(2,13-18-14-27-22-12-17(25(30)31)9-10-20(18)22)28-15-19(29)16-32-23-7-4-3-6-21(23)24-8-5-11-33-24/h3-12,14,19,27-29H,13,15-16H2,1-2H3,(H,30,31)/t19-/m0/s1
InChIKeyFEAIXPNOZNFMCH-IBGZPJMESA-N
XLogP4.95
TPSA94.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]-1H-indole-6-carboxylic acid with MolForge

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Related Compounds

1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol
CID 12619640
(2S)-1-[[2-methyl-1-[7-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-1H-indol-3-yl]propan-2-yl]amino]-3-(2-thiophen-2-ylphenoxy)propan-2-ol
CID 58847543
1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-phenoxypropan-2-ol
CID 12619618
1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol
CID 12619630
2-hydroxybenzoic acid;2-[4-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile
CID 161478281
2-[3-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]imidazo[1,2-a]pyridin-8-yl]oxyacetamide
CID 10174388
2-[2-hydroxy-3-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]propoxy]pyridine-3-carbonitrile
CID 154094807
1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-(3-methylphenoxy)propan-2-ol
CID 23330538
2-[2-hydroxy-3-[[1-(5-methoxy-1H-indol-3-yl)-2-methylpropan-2-yl]amino]propoxy]benzonitrile;hydrochloride
CID 12619658
4-[3-[2-[[2-hydroxy-3-(2-oxospiro[1H-indole-3,1'-cyclopentane]-4-yl)oxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]benzoic acid
CID 20806627
(2S)-1-[[1-[4-[(3-ethynyl-2-pyridinyl)oxy]phenyl]-2-methylpropan-2-yl]amino]-3-(2-thiophen-2-ylphenoxy)propan-2-ol
CID 59105393
acetonitrile;ethane;(E)-3-[3-[2-[[2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]propyl]-1H-indol-7-yl]prop-2-enoic acid
CID 142214763

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]-1H-indole-6-carboxylic acid?
The IUPAC name of 3-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]-1H-indole-6-carboxylic acid (CID 58847510) is 3-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]-1H-indole-6-carboxylic acid.
What is the SMILES notation for 3-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]-1H-indole-6-carboxylic acid?
The canonical SMILES for 3-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]-1H-indole-6-carboxylic acid is CC(C)(Cc1c[nH]c2cc(C(=O)O)ccc12)NC[C@H](O)COc1ccccc1-c1cccs1.
What is the InChIKey of 3-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]-1H-indole-6-carboxylic acid?
The InChIKey is FEAIXPNOZNFMCH-IBGZPJMESA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-26(2,13-18-14-27-22-12-17(25(30)31)9-10-20(18)22)28-15-19(29)16-32-23-7-4-3-6-21(23)24-8-5-11-33-24/h3-12,14,19,27-29H,13,15-16H2,1-2H3,(H,30,31)/t19-/m0/s1.
What are the key properties of 3-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]-1H-indole-6-carboxylic acid?
3-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]-1H-indole-6-carboxylic acid has a molecular weight of 464.59 g/mol, XLogP of 4.95, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]-1H-indole-6-carboxylic acid is sourced from PubChem (CID 58847510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).