(2S)-1-[2-(2-methoxyphenoxy)ethylamino]-3-[(3-propyl-2H-indazol-4-yl)oxy]propan-2-ol

C22H29N3O4 — CID 155021583

IUPAC(2S)-1-[2-(2-methoxyphenoxy)ethylamino]-3-[(3-propyl-2H-indazol-4-yl)oxy]propan-2-ol
SMILESCCCc1[nH]nc2cccc(OC[C@@H](O)CNCCOc3ccccc3OC)c12
InChIInChI=1S/C22H29N3O4/c1-3-7-17-22-18(25-24-17)8-6-11-21(22)29-15-16(26)14-23-12-13-28-20-10-5-4-9-19(20)27-2/h4-6,8-11,16,23,26H,3,7,12-15H2,1-2H3,(H,24,25)/t16-/m0/s1
InChIKeyYQFXZSJMYHRZPC-INIZCTEOSA-N
MW399.49 g/mol
LogP2.93
Rot. Bonds12

About (2S)-1-[2-(2-methoxyphenoxy)ethylamino]-3-[(3-propyl-2H-indazol-4-yl)oxy]propan-2-ol

(2S)-1-[2-(2-methoxyphenoxy)ethylamino]-3-[(3-propyl-2H-indazol-4-yl)oxy]propan-2-ol (PubChem CID 155021583) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is (2S)-1-[2-(2-methoxyphenoxy)ethylamino]-3-[(3-propyl-2H-indazol-4-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-(2-methoxyphenoxy)ethylamino]-3-[(3-propyl-2H-indazol-4-yl)oxy]propan-2-ol
PubChem CID155021583
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name(2S)-1-[2-(2-methoxyphenoxy)ethylamino]-3-[(3-propyl-2H-indazol-4-yl)oxy]propan-2-ol
SMILESCCCc1[nH]nc2cccc(OC[C@@H](O)CNCCOc3ccccc3OC)c12
InChIInChI=1S/C22H29N3O4/c1-3-7-17-22-18(25-24-17)8-6-11-21(22)29-15-16(26)14-23-12-13-28-20-10-5-4-9-19(20)27-2/h4-6,8-11,16,23,26H,3,7,12-15H2,1-2H3,(H,24,25)/t16-/m0/s1
InChIKeyYQFXZSJMYHRZPC-INIZCTEOSA-N
XLogP2.93
TPSA88.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-1-[2-(2-methoxyphenoxy)ethylamino]-3-[(3-propyl-2H-indazol-4-yl)oxy]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(2-methoxyphenoxy)ethylamino]-3-[(3-propyl-2H-indazol-4-yl)oxy]propan-2-ol?
The IUPAC name of (2S)-1-[2-(2-methoxyphenoxy)ethylamino]-3-[(3-propyl-2H-indazol-4-yl)oxy]propan-2-ol (CID 155021583) is (2S)-1-[2-(2-methoxyphenoxy)ethylamino]-3-[(3-propyl-2H-indazol-4-yl)oxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[2-(2-methoxyphenoxy)ethylamino]-3-[(3-propyl-2H-indazol-4-yl)oxy]propan-2-ol?
The canonical SMILES for (2S)-1-[2-(2-methoxyphenoxy)ethylamino]-3-[(3-propyl-2H-indazol-4-yl)oxy]propan-2-ol is CCCc1[nH]nc2cccc(OC[C@@H](O)CNCCOc3ccccc3OC)c12.
What is the InChIKey of (2S)-1-[2-(2-methoxyphenoxy)ethylamino]-3-[(3-propyl-2H-indazol-4-yl)oxy]propan-2-ol?
The InChIKey is YQFXZSJMYHRZPC-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-3-7-17-22-18(25-24-17)8-6-11-21(22)29-15-16(26)14-23-12-13-28-20-10-5-4-9-19(20)27-2/h4-6,8-11,16,23,26H,3,7,12-15H2,1-2H3,(H,24,25)/t16-/m0/s1.
What are the key properties of (2S)-1-[2-(2-methoxyphenoxy)ethylamino]-3-[(3-propyl-2H-indazol-4-yl)oxy]propan-2-ol?
(2S)-1-[2-(2-methoxyphenoxy)ethylamino]-3-[(3-propyl-2H-indazol-4-yl)oxy]propan-2-ol has a molecular weight of 399.49 g/mol, XLogP of 2.93, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(2-methoxyphenoxy)ethylamino]-3-[(3-propyl-2H-indazol-4-yl)oxy]propan-2-ol is sourced from PubChem (CID 155021583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).