1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol

C22H28N2O2S — CID 12619640

IUPAC1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol
SMILESCSc1ccccc1OCC(O)CNC(C)(C)Cc1c[nH]c2ccccc12
InChIInChI=1S/C22H28N2O2S/c1-22(2,12-16-13-23-19-9-5-4-8-18(16)19)24-14-17(25)15-26-20-10-6-7-11-21(20)27-3/h4-11,13,17,23-25H,12,14-15H2,1-3H3
InChIKeyHIXJMGDWOJBHFM-UHFFFAOYSA-N
MW384.55 g/mol
LogP4.24
Rot. Bonds9

About 1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol

1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol (PubChem CID 12619640) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is 1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol
PubChem CID12619640
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol
SMILESCSc1ccccc1OCC(O)CNC(C)(C)Cc1c[nH]c2ccccc12
InChIInChI=1S/C22H28N2O2S/c1-22(2,12-16-13-23-19-9-5-4-8-18(16)19)24-14-17(25)15-26-20-10-6-7-11-21(20)27-3/h4-11,13,17,23-25H,12,14-15H2,1-3H3
InChIKeyHIXJMGDWOJBHFM-UHFFFAOYSA-N
XLogP4.24
TPSA57.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol with MolForge

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Related Compounds

1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol
CID 12619630
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-(3-methylphenoxy)propan-2-ol
CID 23330538
1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-pentoxypropan-2-ol
CID 70500153
2-[2-hydroxy-3-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]propoxy]pyridine-3-carbonitrile
CID 154094807
3-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]-1H-indole-6-carboxylic acid
CID 58847510
(2S)-1-[4-(2,5-dihydro-1H-imidazol-2-yl)phenoxy]-3-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]propan-2-ol
CID 91131383
2-[2-hydroxy-3-[[1-(5-methoxy-1H-indol-3-yl)-2-methylpropan-2-yl]amino]propoxy]benzonitrile;hydrochloride
CID 12619658
1-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol
CID 19823566
2-[1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-[2-(trifluoromethyl)phenoxy]propan-2-yl]oxy-2-oxoacetic acid
CID 57166434
(2S)-1-[1-(1H-indol-3-yl)propan-2-ylamino]-3-(2-methylphenoxy)propan-2-ol
CID 57123059
3-[2-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]ethoxy]-4-(2-methylpropoxy)phenol;hydrochloride
CID 19919968

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol?
The IUPAC name of 1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol (CID 12619640) is 1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol?
The canonical SMILES for 1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol is CSc1ccccc1OCC(O)CNC(C)(C)Cc1c[nH]c2ccccc12.
What is the InChIKey of 1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol?
The InChIKey is HIXJMGDWOJBHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-22(2,12-16-13-23-19-9-5-4-8-18(16)19)24-14-17(25)15-26-20-10-6-7-11-21(20)27-3/h4-11,13,17,23-25H,12,14-15H2,1-3H3.
What are the key properties of 1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol?
1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol has a molecular weight of 384.55 g/mol, XLogP of 4.24, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol is sourced from PubChem (CID 12619640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).