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

C24H30BrN3O4 — CID 123475619

IUPAC5-[2-[2-(4-bromo-2-methoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide
SMILESCOc1cc(Br)ccc1OCCNC(C)Cc1cc(C(N)=O)c2c(ccn2CCCO)c1
InChIInChI=1S/C24H30BrN3O4/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/h4-6,9,13-16,27,29H,3,7-8,10-12H2,1-2H3,(H2,26,30)
InChIKeySFTUKEODVLRSBF-UHFFFAOYSA-N
MW504.43 g/mol
LogP3.49
Rot. Bonds12

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

5-[2-[2-(4-bromo-2-methoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide (PubChem CID 123475619) has the molecular formula C24H30BrN3O4 and a molecular weight of 504.43 g/mol. Its IUPAC name is 5-[2-[2-(4-bromo-2-methoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide.

Molecular Properties

Compound Name5-[2-[2-(4-bromo-2-methoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide
PubChem CID123475619
Molecular FormulaC24H30BrN3O4
Molecular Weight504.43 g/mol
Exact Mass503.14
IUPAC Name5-[2-[2-(4-bromo-2-methoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide
SMILESCOc1cc(Br)ccc1OCCNC(C)Cc1cc(C(N)=O)c2c(ccn2CCCO)c1
InChIInChI=1S/C24H30BrN3O4/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/h4-6,9,13-16,27,29H,3,7-8,10-12H2,1-2H3,(H2,26,30)
InChIKeySFTUKEODVLRSBF-UHFFFAOYSA-N
XLogP3.49
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.43
LogP ≤ 53.49
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)indole-7-carboxamide?
The IUPAC name of 5-[2-[2-(4-bromo-2-methoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide (CID 123475619) is 5-[2-[2-(4-bromo-2-methoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide.
What is the SMILES notation for 5-[2-[2-(4-bromo-2-methoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide?
The canonical SMILES for 5-[2-[2-(4-bromo-2-methoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide is COc1cc(Br)ccc1OCCNC(C)Cc1cc(C(N)=O)c2c(ccn2CCCO)c1.
What is the InChIKey of 5-[2-[2-(4-bromo-2-methoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide?
The InChIKey is SFTUKEODVLRSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN3O4/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/h4-6,9,13-16,27,29H,3,7-8,10-12H2,1-2H3,(H2,26,30).
What are the key properties of 5-[2-[2-(4-bromo-2-methoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide?
5-[2-[2-(4-bromo-2-methoxyphenoxy)ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide has a molecular weight of 504.43 g/mol, XLogP of 3.49, 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)indole-7-carboxamide is sourced from PubChem (CID 123475619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).