3-[7-[amino(hydroxy)methyl]-5-[2-[2-(2-cyclopropyloxy-4-fluorophenoxy)ethylamino]propyl]indol-1-yl]propan-1-ol

C26H34FN3O4 — CID 123161319

IUPAC3-[7-[amino(hydroxy)methyl]-5-[2-[2-(2-cyclopropyloxy-4-fluorophenoxy)ethylamino]propyl]indol-1-yl]propan-1-ol
SMILESCC(Cc1cc(C(N)O)c2c(ccn2CCCO)c1)NCCOc1ccc(F)cc1OC1CC1
InChIInChI=1S/C26H34FN3O4/c1-17(29-8-12-33-23-6-3-20(27)16-24(23)34-21-4-5-21)13-18-14-19-7-10-30(9-2-11-31)25(19)22(15-18)26(28)32/h3,6-7,10,14-17,21,26,29,31-32H,2,4-5,8-9,11-13,28H2,1H3
InChIKeyHLNIZYLGAIVDRD-UHFFFAOYSA-N
MW471.57 g/mol
LogP3.25
Rot. Bonds13

About 3-[7-[amino(hydroxy)methyl]-5-[2-[2-(2-cyclopropyloxy-4-fluorophenoxy)ethylamino]propyl]indol-1-yl]propan-1-ol

3-[7-[amino(hydroxy)methyl]-5-[2-[2-(2-cyclopropyloxy-4-fluorophenoxy)ethylamino]propyl]indol-1-yl]propan-1-ol (PubChem CID 123161319) has the molecular formula C26H34FN3O4 and a molecular weight of 471.57 g/mol. Its IUPAC name is 3-[7-[amino(hydroxy)methyl]-5-[2-[2-(2-cyclopropyloxy-4-fluorophenoxy)ethylamino]propyl]indol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[7-[amino(hydroxy)methyl]-5-[2-[2-(2-cyclopropyloxy-4-fluorophenoxy)ethylamino]propyl]indol-1-yl]propan-1-ol
PubChem CID123161319
Molecular FormulaC26H34FN3O4
Molecular Weight471.57 g/mol
Exact Mass471.25
IUPAC Name3-[7-[amino(hydroxy)methyl]-5-[2-[2-(2-cyclopropyloxy-4-fluorophenoxy)ethylamino]propyl]indol-1-yl]propan-1-ol
SMILESCC(Cc1cc(C(N)O)c2c(ccn2CCCO)c1)NCCOc1ccc(F)cc1OC1CC1
InChIInChI=1S/C26H34FN3O4/c1-17(29-8-12-33-23-6-3-20(27)16-24(23)34-21-4-5-21)13-18-14-19-7-10-30(9-2-11-31)25(19)22(15-18)26(28)32/h3,6-7,10,14-17,21,26,29,31-32H,2,4-5,8-9,11-13,28H2,1H3
InChIKeyHLNIZYLGAIVDRD-UHFFFAOYSA-N
XLogP3.25
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[5-[(2R)-2-[2-(5-fluoro-2-methoxyphenoxy)ethylamino]propyl]indol-1-yl]propan-1-ol
CID 141375433
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
3-[7-[amino(hydroxy)methyl]-5-[2-[2-[5-methyl-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propan-1-ol
CID 123478167
3-[7-carbamoyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indol-1-yl]propyl 2,2-dimethylbutanoate
CID 18360869
5-[5-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]pentan-1-ol
CID 78932245
1-(3-hydroxypropyl)-2-methyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indole-7-carboxamide
CID 123248778
2-ethoxy-5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]benzenesulfonamide;hydrochloride
CID 22157065

Frequently Asked Questions

What is the IUPAC name of 3-[7-[amino(hydroxy)methyl]-5-[2-[2-(2-cyclopropyloxy-4-fluorophenoxy)ethylamino]propyl]indol-1-yl]propan-1-ol?
The IUPAC name of 3-[7-[amino(hydroxy)methyl]-5-[2-[2-(2-cyclopropyloxy-4-fluorophenoxy)ethylamino]propyl]indol-1-yl]propan-1-ol (CID 123161319) is 3-[7-[amino(hydroxy)methyl]-5-[2-[2-(2-cyclopropyloxy-4-fluorophenoxy)ethylamino]propyl]indol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[7-[amino(hydroxy)methyl]-5-[2-[2-(2-cyclopropyloxy-4-fluorophenoxy)ethylamino]propyl]indol-1-yl]propan-1-ol?
The canonical SMILES for 3-[7-[amino(hydroxy)methyl]-5-[2-[2-(2-cyclopropyloxy-4-fluorophenoxy)ethylamino]propyl]indol-1-yl]propan-1-ol is CC(Cc1cc(C(N)O)c2c(ccn2CCCO)c1)NCCOc1ccc(F)cc1OC1CC1.
What is the InChIKey of 3-[7-[amino(hydroxy)methyl]-5-[2-[2-(2-cyclopropyloxy-4-fluorophenoxy)ethylamino]propyl]indol-1-yl]propan-1-ol?
The InChIKey is HLNIZYLGAIVDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O4/c1-17(29-8-12-33-23-6-3-20(27)16-24(23)34-21-4-5-21)13-18-14-19-7-10-30(9-2-11-31)25(19)22(15-18)26(28)32/h3,6-7,10,14-17,21,26,29,31-32H,2,4-5,8-9,11-13,28H2,1H3.
What are the key properties of 3-[7-[amino(hydroxy)methyl]-5-[2-[2-(2-cyclopropyloxy-4-fluorophenoxy)ethylamino]propyl]indol-1-yl]propan-1-ol?
3-[7-[amino(hydroxy)methyl]-5-[2-[2-(2-cyclopropyloxy-4-fluorophenoxy)ethylamino]propyl]indol-1-yl]propan-1-ol has a molecular weight of 471.57 g/mol, XLogP of 3.25, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[amino(hydroxy)methyl]-5-[2-[2-(2-cyclopropyloxy-4-fluorophenoxy)ethylamino]propyl]indol-1-yl]propan-1-ol is sourced from PubChem (CID 123161319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).