(2S)-1-[1-(1H-indol-3-yl)propan-2-ylamino]-3-(2-methylphenoxy)propan-2-ol

C21H26N2O2 — CID 57123059

IUPAC(2S)-1-[1-(1H-indol-3-yl)propan-2-ylamino]-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OC[C@@H](O)CNC(C)Cc1c[nH]c2ccccc12
InChIInChI=1S/C21H26N2O2/c1-15-7-3-6-10-21(15)25-14-18(24)13-22-16(2)11-17-12-23-20-9-5-4-8-19(17)20/h3-10,12,16,18,22-24H,11,13-14H2,1-2H3/t16?,18-/m0/s1
InChIKeyKTTLSLUYNRLHSN-DAFXYXGESA-N
MW338.45 g/mol
LogP3.44
Rot. Bonds8

About (2S)-1-[1-(1H-indol-3-yl)propan-2-ylamino]-3-(2-methylphenoxy)propan-2-ol

(2S)-1-[1-(1H-indol-3-yl)propan-2-ylamino]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 57123059) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (2S)-1-[1-(1H-indol-3-yl)propan-2-ylamino]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[1-(1H-indol-3-yl)propan-2-ylamino]-3-(2-methylphenoxy)propan-2-ol
PubChem CID57123059
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name(2S)-1-[1-(1H-indol-3-yl)propan-2-ylamino]-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OC[C@@H](O)CNC(C)Cc1c[nH]c2ccccc12
InChIInChI=1S/C21H26N2O2/c1-15-7-3-6-10-21(15)25-14-18(24)13-22-16(2)11-17-12-23-20-9-5-4-8-19(17)20/h3-10,12,16,18,22-24H,11,13-14H2,1-2H3/t16?,18-/m0/s1
InChIKeyKTTLSLUYNRLHSN-DAFXYXGESA-N
XLogP3.44
TPSA57.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[1-(1H-indol-3-yl)propan-2-ylamino]-3-(2-methylphenoxy)propan-2-ol with MolForge

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Related Compounds

1-(4-methylpentan-2-ylamino)-3-(2-methylphenoxy)propan-2-ol
CID 60902172
(2R)-1-[[(2R)-butan-2-yl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 27319633
1-[4-(methylamino)butan-2-ylamino]-3-(2-methylphenoxy)propan-2-ol
CID 54332913
methyl 3-[1-(1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoate
CID 146188971
1-(2-methylphenoxy)-3-(1-thiophen-3-ylpropan-2-ylamino)propan-2-ol
CID 61223540
(2S)-1-[[(2S)-2-hydroxypropyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 7830763
1-(butan-2-ylamino)-3-(1H-indol-4-yloxy)propan-2-ol
CID 12790151
1-[(3-methyl-1H-indol-4-yl)oxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 3072982
N'-[1-(1H-indol-3-yl)propan-2-yl]ethane-1,2-diamine
CID 3497526
1-(3-chlorophenyl)-2-[1-(1H-indol-3-yl)propan-2-ylamino]ethanol
CID 11324939
1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-(2-methylsulfanylphenoxy)propan-2-ol
CID 12619640
1-(1H-indol-3-yl)-3-(methylamino)propan-2-ol
CID 83638401

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-(1H-indol-3-yl)propan-2-ylamino]-3-(2-methylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[1-(1H-indol-3-yl)propan-2-ylamino]-3-(2-methylphenoxy)propan-2-ol (CID 57123059) is (2S)-1-[1-(1H-indol-3-yl)propan-2-ylamino]-3-(2-methylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[1-(1H-indol-3-yl)propan-2-ylamino]-3-(2-methylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[1-(1H-indol-3-yl)propan-2-ylamino]-3-(2-methylphenoxy)propan-2-ol is Cc1ccccc1OC[C@@H](O)CNC(C)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-1-[1-(1H-indol-3-yl)propan-2-ylamino]-3-(2-methylphenoxy)propan-2-ol?
The InChIKey is KTTLSLUYNRLHSN-DAFXYXGESA-N. The full InChI is InChI=1S/C21H26N2O2/c1-15-7-3-6-10-21(15)25-14-18(24)13-22-16(2)11-17-12-23-20-9-5-4-8-19(17)20/h3-10,12,16,18,22-24H,11,13-14H2,1-2H3/t16?,18-/m0/s1.
What are the key properties of (2S)-1-[1-(1H-indol-3-yl)propan-2-ylamino]-3-(2-methylphenoxy)propan-2-ol?
(2S)-1-[1-(1H-indol-3-yl)propan-2-ylamino]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 338.45 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-(1H-indol-3-yl)propan-2-ylamino]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 57123059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).