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

C24H32BrN3O4 — CID 123368349

IUPAC5-[2-[2-(4-bromo-2-methoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide
SMILESCOc1cc(Br)ccc1OCCNC(C)Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2
InChIInChI=1S/C24H32BrN3O4/c1-16(27-7-11-32-21-5-4-19(25)15-22(21)31-2)12-17-13-18-6-9-28(8-3-10-29)23(18)20(14-17)24(26)30/h4-5,13-16,27,29H,3,6-12H2,1-2H3,(H2,26,30)
InChIKeyDOTZWXOJVYIZBJ-UHFFFAOYSA-N
MW506.44 g/mol
LogP2.90
Rot. Bonds12

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

5-[2-[2-(4-bromo-2-methoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide (PubChem CID 123368349) has the molecular formula C24H32BrN3O4 and a molecular weight of 506.44 g/mol. Its IUPAC name is 5-[2-[2-(4-bromo-2-methoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide.

Molecular Properties

Compound Name5-[2-[2-(4-bromo-2-methoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide
PubChem CID123368349
Molecular FormulaC24H32BrN3O4
Molecular Weight506.44 g/mol
Exact Mass505.16
IUPAC Name5-[2-[2-(4-bromo-2-methoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide
SMILESCOc1cc(Br)ccc1OCCNC(C)Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2
InChIInChI=1S/C24H32BrN3O4/c1-16(27-7-11-32-21-5-4-19(25)15-22(21)31-2)12-17-13-18-6-9-28(8-3-10-29)23(18)20(14-17)24(26)30/h4-5,13-16,27,29H,3,6-12H2,1-2H3,(H2,26,30)
InChIKeyDOTZWXOJVYIZBJ-UHFFFAOYSA-N
XLogP2.90
TPSA97.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.44
LogP ≤ 52.90
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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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(4-bromo-2-methoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide?
The IUPAC name of 5-[2-[2-(4-bromo-2-methoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide (CID 123368349) is 5-[2-[2-(4-bromo-2-methoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide.
What is the SMILES notation for 5-[2-[2-(4-bromo-2-methoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide?
The canonical SMILES for 5-[2-[2-(4-bromo-2-methoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide is COc1cc(Br)ccc1OCCNC(C)Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2.
What is the InChIKey of 5-[2-[2-(4-bromo-2-methoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide?
The InChIKey is DOTZWXOJVYIZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BrN3O4/c1-16(27-7-11-32-21-5-4-19(25)15-22(21)31-2)12-17-13-18-6-9-28(8-3-10-29)23(18)20(14-17)24(26)30/h4-5,13-16,27,29H,3,6-12H2,1-2H3,(H2,26,30).
What are the key properties of 5-[2-[2-(4-bromo-2-methoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide?
5-[2-[2-(4-bromo-2-methoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide has a molecular weight of 506.44 g/mol, XLogP of 2.90, 12 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-methoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)-2,3-dihydroindole-7-carboxamide is sourced from PubChem (CID 123368349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).