5-[(2R)-2-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide

C27H36FN3O4 — CID 86343240

IUPAC5-[(2R)-2-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide
SMILESC[C@H](Cc1cc(C(N)=O)c2c(ccn2CCCO)c1)NCCOc1ccc(F)cc1OC(C)(C)C
InChIInChI=1S/C27H36FN3O4/c1-18(30-9-13-34-23-7-6-21(28)17-24(23)35-27(2,3)4)14-19-15-20-8-11-31(10-5-12-32)25(20)22(16-19)26(29)33/h6-8,11,15-18,30,32H,5,9-10,12-14H2,1-4H3,(H2,29,33)/t18-/m1/s1
InChIKeyAWAILTQVHUDAKC-GOSISDBHSA-N
MW485.60 g/mol
LogP4.04
Rot. Bonds12

About 5-[(2R)-2-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide

5-[(2R)-2-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide (PubChem CID 86343240) has the molecular formula C27H36FN3O4 and a molecular weight of 485.60 g/mol. Its IUPAC name is 5-[(2R)-2-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide.

Molecular Properties

Compound Name5-[(2R)-2-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide
PubChem CID86343240
Molecular FormulaC27H36FN3O4
Molecular Weight485.60 g/mol
Exact Mass485.27
IUPAC Name5-[(2R)-2-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide
SMILESC[C@H](Cc1cc(C(N)=O)c2c(ccn2CCCO)c1)NCCOc1ccc(F)cc1OC(C)(C)C
InChIInChI=1S/C27H36FN3O4/c1-18(30-9-13-34-23-7-6-21(28)17-24(23)35-27(2,3)4)14-19-15-20-8-11-31(10-5-12-32)25(20)22(16-19)26(29)33/h6-8,11,15-18,30,32H,5,9-10,12-14H2,1-4H3,(H2,29,33)/t18-/m1/s1
InChIKeyAWAILTQVHUDAKC-GOSISDBHSA-N
XLogP4.04
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[2-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide
CID 123289340
5-[(2R)-2-[2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-1-(4-hydroxybutyl)indole-7-carboxamide
CID 86344543
5-[(2R)-2-[2-[2-(cyclopropylmethoxy)-4-fluorophenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide
CID 86343237
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
3-[7-[amino(hydroxy)methyl]-5-[2-[2-(2-cyclopropyloxy-4-fluorophenoxy)ethylamino]propyl]indol-1-yl]propan-1-ol
CID 123161319
3-[7-carbamoyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indol-1-yl]propyl 2,2-dimethylbutanoate
CID 18360869
3-[5-[(2R)-2-[2-(5-fluoro-2-methoxyphenoxy)ethylamino]propyl]indol-1-yl]propan-1-ol
CID 141375433
1-(3-hydroxypropyl)-2-methyl-5-[2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]indole-7-carboxamide
CID 123248778
2-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide
CID 141012204
5-[2-[2-(4-chloro-2-ethoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)-2-methyl-2,3-dihydroindole-7-carboxamide
CID 123631829
5-[2-[2-(4-ethyl-2-methoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide
CID 123576734

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide?
The IUPAC name of 5-[(2R)-2-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide (CID 86343240) is 5-[(2R)-2-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide.
What is the SMILES notation for 5-[(2R)-2-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide?
The canonical SMILES for 5-[(2R)-2-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide is C[C@H](Cc1cc(C(N)=O)c2c(ccn2CCCO)c1)NCCOc1ccc(F)cc1OC(C)(C)C.
What is the InChIKey of 5-[(2R)-2-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide?
The InChIKey is AWAILTQVHUDAKC-GOSISDBHSA-N. The full InChI is InChI=1S/C27H36FN3O4/c1-18(30-9-13-34-23-7-6-21(28)17-24(23)35-27(2,3)4)14-19-15-20-8-11-31(10-5-12-32)25(20)22(16-19)26(29)33/h6-8,11,15-18,30,32H,5,9-10,12-14H2,1-4H3,(H2,29,33)/t18-/m1/s1.
What are the key properties of 5-[(2R)-2-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide?
5-[(2R)-2-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide has a molecular weight of 485.60 g/mol, XLogP of 4.04, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide is sourced from PubChem (CID 86343240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).