3-[5-[(2R)-2-[2-(5-fluoro-2-methoxyphenoxy)ethylamino]propyl]indol-1-yl]propan-1-ol

C23H29FN2O3 — CID 141375433

IUPAC3-[5-[(2R)-2-[2-(5-fluoro-2-methoxyphenoxy)ethylamino]propyl]indol-1-yl]propan-1-ol
SMILESCOc1ccc(F)cc1OCCN[C@H](C)Cc1ccc2c(ccn2CCCO)c1
InChIInChI=1S/C23H29FN2O3/c1-17(25-9-13-29-23-16-20(24)5-7-22(23)28-2)14-18-4-6-21-19(15-18)8-11-26(21)10-3-12-27/h4-8,11,15-17,25,27H,3,9-10,12-14H2,1-2H3/t17-/m1/s1
InChIKeyPYSPTTHPSTZLLY-QGZVFWFLSA-N
MW400.49 g/mol
LogP3.77
Rot. Bonds11

About 3-[5-[(2R)-2-[2-(5-fluoro-2-methoxyphenoxy)ethylamino]propyl]indol-1-yl]propan-1-ol

3-[5-[(2R)-2-[2-(5-fluoro-2-methoxyphenoxy)ethylamino]propyl]indol-1-yl]propan-1-ol (PubChem CID 141375433) has the molecular formula C23H29FN2O3 and a molecular weight of 400.49 g/mol. Its IUPAC name is 3-[5-[(2R)-2-[2-(5-fluoro-2-methoxyphenoxy)ethylamino]propyl]indol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[5-[(2R)-2-[2-(5-fluoro-2-methoxyphenoxy)ethylamino]propyl]indol-1-yl]propan-1-ol
PubChem CID141375433
Molecular FormulaC23H29FN2O3
Molecular Weight400.49 g/mol
Exact Mass400.22
IUPAC Name3-[5-[(2R)-2-[2-(5-fluoro-2-methoxyphenoxy)ethylamino]propyl]indol-1-yl]propan-1-ol
SMILESCOc1ccc(F)cc1OCCN[C@H](C)Cc1ccc2c(ccn2CCCO)c1
InChIInChI=1S/C23H29FN2O3/c1-17(25-9-13-29-23-16-20(24)5-7-22(23)28-2)14-18-4-6-21-19(15-18)8-11-26(21)10-3-12-27/h4-8,11,15-17,25,27H,3,9-10,12-14H2,1-2H3/t17-/m1/s1
InChIKeyPYSPTTHPSTZLLY-QGZVFWFLSA-N
XLogP3.77
TPSA55.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(2R)-2-[2-[2-(cyclopropylmethoxy)-4-fluorophenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide
CID 86343237
5-[(2R)-2-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide
CID 86343240
5-[(2R)-2-[2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(4-hydroxybutyl)indole-7-carboxamide
CID 86344543
3-[7-[amino(hydroxy)methyl]-5-[2-[2-(2-cyclopropyloxy-4-fluorophenoxy)ethylamino]propyl]indol-1-yl]propan-1-ol
CID 123161319
5-[2-[4-(5-fluoro-2-methoxyphenoxy)butylamino]propyl]-2-methoxybenzenesulfonamide
CID 15034474
5-[(2R)-2-[2-[2-(cyclopropylmethoxy)-4-prop-2-enylphenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide
CID 86344540
1-(3-hydroxypropyl)-N,N-dimethyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indole-7-carboxamide
CID 139672139
5-[2-[2-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide
CID 123289340
1-(4-methoxy-3-methylsulfanylphenyl)-N-[2-(2-methoxyphenoxy)ethyl]propan-2-amine;oxalic acid
CID 13178889
5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide;oxalic acid
CID 22157080
3-[5-(ethylaminomethyl)indol-1-yl]propan-1-ol
CID 102915831
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-N',N'-dimethylpropane-1,3-diamine
CID 43201516

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2R)-2-[2-(5-fluoro-2-methoxyphenoxy)ethylamino]propyl]indol-1-yl]propan-1-ol?
The IUPAC name of 3-[5-[(2R)-2-[2-(5-fluoro-2-methoxyphenoxy)ethylamino]propyl]indol-1-yl]propan-1-ol (CID 141375433) is 3-[5-[(2R)-2-[2-(5-fluoro-2-methoxyphenoxy)ethylamino]propyl]indol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[5-[(2R)-2-[2-(5-fluoro-2-methoxyphenoxy)ethylamino]propyl]indol-1-yl]propan-1-ol?
The canonical SMILES for 3-[5-[(2R)-2-[2-(5-fluoro-2-methoxyphenoxy)ethylamino]propyl]indol-1-yl]propan-1-ol is COc1ccc(F)cc1OCCN[C@H](C)Cc1ccc2c(ccn2CCCO)c1.
What is the InChIKey of 3-[5-[(2R)-2-[2-(5-fluoro-2-methoxyphenoxy)ethylamino]propyl]indol-1-yl]propan-1-ol?
The InChIKey is PYSPTTHPSTZLLY-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H29FN2O3/c1-17(25-9-13-29-23-16-20(24)5-7-22(23)28-2)14-18-4-6-21-19(15-18)8-11-26(21)10-3-12-27/h4-8,11,15-17,25,27H,3,9-10,12-14H2,1-2H3/t17-/m1/s1.
What are the key properties of 3-[5-[(2R)-2-[2-(5-fluoro-2-methoxyphenoxy)ethylamino]propyl]indol-1-yl]propan-1-ol?
3-[5-[(2R)-2-[2-(5-fluoro-2-methoxyphenoxy)ethylamino]propyl]indol-1-yl]propan-1-ol has a molecular weight of 400.49 g/mol, XLogP of 3.77, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2R)-2-[2-(5-fluoro-2-methoxyphenoxy)ethylamino]propyl]indol-1-yl]propan-1-ol is sourced from PubChem (CID 141375433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).