5-[2-[2-(2-bromo-4-fluorophenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide

C23H27BrFN3O3 — CID 123415538

IUPAC5-[2-[2-(2-bromo-4-fluorophenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide
SMILESCC(Cc1cc(C(N)=O)c2c(ccn2CCCO)c1)NCCOc1ccc(F)cc1Br
InChIInChI=1S/C23H27BrFN3O3/c1-15(27-6-10-31-21-4-3-18(25)14-20(21)24)11-16-12-17-5-8-28(7-2-9-29)22(17)19(13-16)23(26)30/h3-5,8,12-15,27,29H,2,6-7,9-11H2,1H3,(H2,26,30)
InChIKeyDDCYDDRHDNVFSB-UHFFFAOYSA-N
MW492.39 g/mol
LogP3.62
Rot. Bonds11

About 5-[2-[2-(2-bromo-4-fluorophenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide

5-[2-[2-(2-bromo-4-fluorophenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide (PubChem CID 123415538) has the molecular formula C23H27BrFN3O3 and a molecular weight of 492.39 g/mol. Its IUPAC name is 5-[2-[2-(2-bromo-4-fluorophenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide.

Molecular Properties

Compound Name5-[2-[2-(2-bromo-4-fluorophenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide
PubChem CID123415538
Molecular FormulaC23H27BrFN3O3
Molecular Weight492.39 g/mol
Exact Mass491.12
IUPAC Name5-[2-[2-(2-bromo-4-fluorophenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide
SMILESCC(Cc1cc(C(N)=O)c2c(ccn2CCCO)c1)NCCOc1ccc(F)cc1Br
InChIInChI=1S/C23H27BrFN3O3/c1-15(27-6-10-31-21-4-3-18(25)14-20(21)24)11-16-12-17-5-8-28(7-2-9-29)22(17)19(13-16)23(26)30/h3-5,8,12-15,27,29H,2,6-7,9-11H2,1H3,(H2,26,30)
InChIKeyDDCYDDRHDNVFSB-UHFFFAOYSA-N
XLogP3.62
TPSA89.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.39
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2-bromo-4-fluorophenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide?
The IUPAC name of 5-[2-[2-(2-bromo-4-fluorophenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide (CID 123415538) is 5-[2-[2-(2-bromo-4-fluorophenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide.
What is the SMILES notation for 5-[2-[2-(2-bromo-4-fluorophenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide?
The canonical SMILES for 5-[2-[2-(2-bromo-4-fluorophenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide is CC(Cc1cc(C(N)=O)c2c(ccn2CCCO)c1)NCCOc1ccc(F)cc1Br.
What is the InChIKey of 5-[2-[2-(2-bromo-4-fluorophenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide?
The InChIKey is DDCYDDRHDNVFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrFN3O3/c1-15(27-6-10-31-21-4-3-18(25)14-20(21)24)11-16-12-17-5-8-28(7-2-9-29)22(17)19(13-16)23(26)30/h3-5,8,12-15,27,29H,2,6-7,9-11H2,1H3,(H2,26,30).
What are the key properties of 5-[2-[2-(2-bromo-4-fluorophenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide?
5-[2-[2-(2-bromo-4-fluorophenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide has a molecular weight of 492.39 g/mol, XLogP of 3.62, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(2-bromo-4-fluorophenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide is sourced from PubChem (CID 123415538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).