(2S)-1-[1-(2-methoxyphenyl)propan-2-ylamino]-3-[(3-methyl-2H-indazol-4-yl)oxy]propan-2-ol

C21H27N3O3 — CID 154607477

IUPAC(2S)-1-[1-(2-methoxyphenyl)propan-2-ylamino]-3-[(3-methyl-2H-indazol-4-yl)oxy]propan-2-ol
SMILESCOc1ccccc1CC(C)NC[C@H](O)COc1cccc2n[nH]c(C)c12
InChIInChI=1S/C21H27N3O3/c1-14(11-16-7-4-5-9-19(16)26-3)22-12-17(25)13-27-20-10-6-8-18-21(20)15(2)23-24-18/h4-10,14,17,22,25H,11-13H2,1-3H3,(H,23,24)/t14?,17-/m0/s1
InChIKeyBDUYVLHTAYFKFT-JRZJBTRGSA-N
MW369.47 g/mol
LogP2.84
Rot. Bonds9

About (2S)-1-[1-(2-methoxyphenyl)propan-2-ylamino]-3-[(3-methyl-2H-indazol-4-yl)oxy]propan-2-ol

(2S)-1-[1-(2-methoxyphenyl)propan-2-ylamino]-3-[(3-methyl-2H-indazol-4-yl)oxy]propan-2-ol (PubChem CID 154607477) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is (2S)-1-[1-(2-methoxyphenyl)propan-2-ylamino]-3-[(3-methyl-2H-indazol-4-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[1-(2-methoxyphenyl)propan-2-ylamino]-3-[(3-methyl-2H-indazol-4-yl)oxy]propan-2-ol
PubChem CID154607477
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name(2S)-1-[1-(2-methoxyphenyl)propan-2-ylamino]-3-[(3-methyl-2H-indazol-4-yl)oxy]propan-2-ol
SMILESCOc1ccccc1CC(C)NC[C@H](O)COc1cccc2n[nH]c(C)c12
InChIInChI=1S/C21H27N3O3/c1-14(11-16-7-4-5-9-19(16)26-3)22-12-17(25)13-27-20-10-6-8-18-21(20)15(2)23-24-18/h4-10,14,17,22,25H,11-13H2,1-3H3,(H,23,24)/t14?,17-/m0/s1
InChIKeyBDUYVLHTAYFKFT-JRZJBTRGSA-N
XLogP2.84
TPSA79.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[1-(2-methoxyphenyl)propan-2-ylamino]-3-[(3-methyl-2H-indazol-4-yl)oxy]propan-2-ol with MolForge

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Related Compounds

(2S)-1-[(1-methoxy-2-methylpropan-2-yl)amino]-3-[(3-methyl-2H-indazol-4-yl)oxy]propan-2-ol
CID 155021525
(2S)-5,5-dimethyl-1-[(3-methyl-2H-indazol-4-yl)oxy]hexan-2-ol
CID 157288625
(2R)-1-[[(2R)-butan-2-yl]amino]-3-(2-methoxyphenoxy)propan-2-ol
CID 40840939
(2S)-1-[1-(1H-indol-3-yl)propan-2-ylamino]-3-(2-methylphenoxy)propan-2-ol
CID 57123059
(1R)-2-[1-(2-methoxyphenyl)propan-2-ylamino]-1-(4-methylphenyl)ethanol
CID 70006145
(2S)-1-[2-(2-methoxyphenoxy)ethylamino]-3-[(3-propyl-2H-indazol-4-yl)oxy]propan-2-ol
CID 155021583
2-[[1-(2-methoxyphenyl)propan-2-ylamino]methyl]-6-methylphenol
CID 115904873
1-(3-ethylazetidin-1-yl)-4-[[(2S)-2-hydroxy-3-[(3-methyl-2H-indazol-4-yl)oxy]propyl]amino]butan-1-one
CID 159024574
2-[1-(2-methoxyphenyl)propan-2-ylamino]ethanol
CID 18627851
1-(furan-2-yl)-2-[1-(2-methoxyphenyl)propan-2-ylamino]ethanol
CID 110898147
(2R)-1-[[(2R)-butan-2-yl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 27319633
1-(4-methylpentan-2-ylamino)-3-(2-methylphenoxy)propan-2-ol
CID 60902172

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-(2-methoxyphenyl)propan-2-ylamino]-3-[(3-methyl-2H-indazol-4-yl)oxy]propan-2-ol?
The IUPAC name of (2S)-1-[1-(2-methoxyphenyl)propan-2-ylamino]-3-[(3-methyl-2H-indazol-4-yl)oxy]propan-2-ol (CID 154607477) is (2S)-1-[1-(2-methoxyphenyl)propan-2-ylamino]-3-[(3-methyl-2H-indazol-4-yl)oxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[1-(2-methoxyphenyl)propan-2-ylamino]-3-[(3-methyl-2H-indazol-4-yl)oxy]propan-2-ol?
The canonical SMILES for (2S)-1-[1-(2-methoxyphenyl)propan-2-ylamino]-3-[(3-methyl-2H-indazol-4-yl)oxy]propan-2-ol is COc1ccccc1CC(C)NC[C@H](O)COc1cccc2n[nH]c(C)c12.
What is the InChIKey of (2S)-1-[1-(2-methoxyphenyl)propan-2-ylamino]-3-[(3-methyl-2H-indazol-4-yl)oxy]propan-2-ol?
The InChIKey is BDUYVLHTAYFKFT-JRZJBTRGSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-14(11-16-7-4-5-9-19(16)26-3)22-12-17(25)13-27-20-10-6-8-18-21(20)15(2)23-24-18/h4-10,14,17,22,25H,11-13H2,1-3H3,(H,23,24)/t14?,17-/m0/s1.
What are the key properties of (2S)-1-[1-(2-methoxyphenyl)propan-2-ylamino]-3-[(3-methyl-2H-indazol-4-yl)oxy]propan-2-ol?
(2S)-1-[1-(2-methoxyphenyl)propan-2-ylamino]-3-[(3-methyl-2H-indazol-4-yl)oxy]propan-2-ol has a molecular weight of 369.47 g/mol, XLogP of 2.84, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-(2-methoxyphenyl)propan-2-ylamino]-3-[(3-methyl-2H-indazol-4-yl)oxy]propan-2-ol is sourced from PubChem (CID 154607477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).