5-[2-[2-(4-bromo-2-ethoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)-2-methyl-2,3-dihydroindole-7-carboxamide

C26H36BrN3O4 — CID 123733206

IUPAC5-[2-[2-(4-bromo-2-ethoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)-2-methyl-2,3-dihydroindole-7-carboxamide
SMILESCCOc1cc(Br)ccc1OCCNC(C)Cc1cc2c(c(C(N)=O)c1)N(CCCO)C(C)C2
InChIInChI=1S/C26H36BrN3O4/c1-4-33-24-16-21(27)6-7-23(24)34-11-8-29-17(2)12-19-14-20-13-18(3)30(9-5-10-31)25(20)22(15-19)26(28)32/h6-7,14-18,29,31H,4-5,8-13H2,1-3H3,(H2,28,32)
InChIKeyBKLIXKCKZKZYSX-UHFFFAOYSA-N
MW534.50 g/mol
LogP3.68
Rot. Bonds13

About 5-[2-[2-(4-bromo-2-ethoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)-2-methyl-2,3-dihydroindole-7-carboxamide

5-[2-[2-(4-bromo-2-ethoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)-2-methyl-2,3-dihydroindole-7-carboxamide (PubChem CID 123733206) has the molecular formula C26H36BrN3O4 and a molecular weight of 534.50 g/mol. Its IUPAC name is 5-[2-[2-(4-bromo-2-ethoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)-2-methyl-2,3-dihydroindole-7-carboxamide.

Molecular Properties

Compound Name5-[2-[2-(4-bromo-2-ethoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)-2-methyl-2,3-dihydroindole-7-carboxamide
PubChem CID123733206
Molecular FormulaC26H36BrN3O4
Molecular Weight534.50 g/mol
Exact Mass533.19
IUPAC Name5-[2-[2-(4-bromo-2-ethoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)-2-methyl-2,3-dihydroindole-7-carboxamide
SMILESCCOc1cc(Br)ccc1OCCNC(C)Cc1cc2c(c(C(N)=O)c1)N(CCCO)C(C)C2
InChIInChI=1S/C26H36BrN3O4/c1-4-33-24-16-21(27)6-7-23(24)34-11-8-29-17(2)12-19-14-20-13-18(3)30(9-5-10-31)25(20)22(15-19)26(28)32/h6-7,14-18,29,31H,4-5,8-13H2,1-3H3,(H2,28,32)
InChIKeyBKLIXKCKZKZYSX-UHFFFAOYSA-N
XLogP3.68
TPSA97.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.50
LogP ≤ 53.68
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-ethoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)-2-methyl-2,3-dihydroindole-7-carboxamide
CID 123631829
5-[2-[2-[2-(cyclopropylmethoxy)-4-ethylphenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide
CID 123963407
5-[2-[2-(4-ethyl-2-methoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide
CID 123576734
5-[2-[2-(2-ethylphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide
CID 123322716
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
5-[2-[2-(2,6-dimethylphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide
CID 123204312
2-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide
CID 141012204
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-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
1-(3-hydroxypropyl)-5-[(2R)-2-[2-[6-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]oxyethylamino]propyl]-2,3-dihydroindole-7-carboxamide
CID 135295606

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(4-bromo-2-ethoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)-2-methyl-2,3-dihydroindole-7-carboxamide?
The IUPAC name of 5-[2-[2-(4-bromo-2-ethoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)-2-methyl-2,3-dihydroindole-7-carboxamide (CID 123733206) is 5-[2-[2-(4-bromo-2-ethoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)-2-methyl-2,3-dihydroindole-7-carboxamide.
What is the SMILES notation for 5-[2-[2-(4-bromo-2-ethoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)-2-methyl-2,3-dihydroindole-7-carboxamide?
The canonical SMILES for 5-[2-[2-(4-bromo-2-ethoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)-2-methyl-2,3-dihydroindole-7-carboxamide is CCOc1cc(Br)ccc1OCCNC(C)Cc1cc2c(c(C(N)=O)c1)N(CCCO)C(C)C2.
What is the InChIKey of 5-[2-[2-(4-bromo-2-ethoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)-2-methyl-2,3-dihydroindole-7-carboxamide?
The InChIKey is BKLIXKCKZKZYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36BrN3O4/c1-4-33-24-16-21(27)6-7-23(24)34-11-8-29-17(2)12-19-14-20-13-18(3)30(9-5-10-31)25(20)22(15-19)26(28)32/h6-7,14-18,29,31H,4-5,8-13H2,1-3H3,(H2,28,32).
What are the key properties of 5-[2-[2-(4-bromo-2-ethoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)-2-methyl-2,3-dihydroindole-7-carboxamide?
5-[2-[2-(4-bromo-2-ethoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)-2-methyl-2,3-dihydroindole-7-carboxamide has a molecular weight of 534.50 g/mol, XLogP of 3.68, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(4-bromo-2-ethoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)-2-methyl-2,3-dihydroindole-7-carboxamide is sourced from PubChem (CID 123733206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).