1-[(5-bromo-2-methoxyphenyl)methyl]-5-cyano-N-(3-hydroxypropyl)indole-2-carboxamide

C21H20BrN3O3 — CID 54582133

IUPAC1-[(5-bromo-2-methoxyphenyl)methyl]-5-cyano-N-(3-hydroxypropyl)indole-2-carboxamide
SMILESCOc1ccc(Br)cc1Cn1c(C(=O)NCCCO)cc2cc(C#N)ccc21
InChIInChI=1S/C21H20BrN3O3/c1-28-20-6-4-17(22)10-16(20)13-25-18-5-3-14(12-23)9-15(18)11-19(25)21(27)24-7-2-8-26/h3-6,9-11,26H,2,7-8,13H2,1H3,(H,24,27)
InChIKeyRUDOQDYUTXVYLW-UHFFFAOYSA-N
MW442.31 g/mol
LogP3.44
Rot. Bonds7

About 1-[(5-bromo-2-methoxyphenyl)methyl]-5-cyano-N-(3-hydroxypropyl)indole-2-carboxamide

1-[(5-bromo-2-methoxyphenyl)methyl]-5-cyano-N-(3-hydroxypropyl)indole-2-carboxamide (PubChem CID 54582133) has the molecular formula C21H20BrN3O3 and a molecular weight of 442.31 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)methyl]-5-cyano-N-(3-hydroxypropyl)indole-2-carboxamide.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)methyl]-5-cyano-N-(3-hydroxypropyl)indole-2-carboxamide
PubChem CID54582133
Molecular FormulaC21H20BrN3O3
Molecular Weight442.31 g/mol
Exact Mass441.07
IUPAC Name1-[(5-bromo-2-methoxyphenyl)methyl]-5-cyano-N-(3-hydroxypropyl)indole-2-carboxamide
SMILESCOc1ccc(Br)cc1Cn1c(C(=O)NCCCO)cc2cc(C#N)ccc21
InChIInChI=1S/C21H20BrN3O3/c1-28-20-6-4-17(22)10-16(20)13-25-18-5-3-14(12-23)9-15(18)11-19(25)21(27)24-7-2-8-26/h3-6,9-11,26H,2,7-8,13H2,1H3,(H,24,27)
InChIKeyRUDOQDYUTXVYLW-UHFFFAOYSA-N
XLogP3.44
TPSA87.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 53.44
H-Bond Donors ≤ 52
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 1-[(5-bromo-2-methoxyphenyl)methyl]-5-cyano-N-(3-hydroxypropyl)indole-2-carboxamide?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-5-cyano-N-(3-hydroxypropyl)indole-2-carboxamide (CID 54582133) is 1-[(5-bromo-2-methoxyphenyl)methyl]-5-cyano-N-(3-hydroxypropyl)indole-2-carboxamide.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)methyl]-5-cyano-N-(3-hydroxypropyl)indole-2-carboxamide?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)methyl]-5-cyano-N-(3-hydroxypropyl)indole-2-carboxamide is COc1ccc(Br)cc1Cn1c(C(=O)NCCCO)cc2cc(C#N)ccc21.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)methyl]-5-cyano-N-(3-hydroxypropyl)indole-2-carboxamide?
The InChIKey is RUDOQDYUTXVYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O3/c1-28-20-6-4-17(22)10-16(20)13-25-18-5-3-14(12-23)9-15(18)11-19(25)21(27)24-7-2-8-26/h3-6,9-11,26H,2,7-8,13H2,1H3,(H,24,27).
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)methyl]-5-cyano-N-(3-hydroxypropyl)indole-2-carboxamide?
1-[(5-bromo-2-methoxyphenyl)methyl]-5-cyano-N-(3-hydroxypropyl)indole-2-carboxamide has a molecular weight of 442.31 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)methyl]-5-cyano-N-(3-hydroxypropyl)indole-2-carboxamide is sourced from PubChem (CID 54582133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).