1-[(3-bromophenyl)methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one

C23H21BrN4O2 — CID 135332461

IUPAC1-[(3-bromophenyl)methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one
SMILESO=c1cc(-c2c[nH]c3ncc(N4CCOCC4)cc23)ccn1Cc1cccc(Br)c1
InChIInChI=1S/C23H21BrN4O2/c24-18-3-1-2-16(10-18)15-28-5-4-17(11-22(28)29)21-14-26-23-20(21)12-19(13-25-23)27-6-8-30-9-7-27/h1-5,10-14H,6-9,15H2,(H,25,26)
InChIKeyDTTXLANPGXHFII-UHFFFAOYSA-N
MW465.35 g/mol
LogP4.04
Rot. Bonds4

About 1-[(3-bromophenyl)methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one

1-[(3-bromophenyl)methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one (PubChem CID 135332461) has the molecular formula C23H21BrN4O2 and a molecular weight of 465.35 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one
PubChem CID135332461
Molecular FormulaC23H21BrN4O2
Molecular Weight465.35 g/mol
Exact Mass464.08
IUPAC Name1-[(3-bromophenyl)methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one
SMILESO=c1cc(-c2c[nH]c3ncc(N4CCOCC4)cc23)ccn1Cc1cccc(Br)c1
InChIInChI=1S/C23H21BrN4O2/c24-18-3-1-2-16(10-18)15-28-5-4-17(11-22(28)29)21-14-26-23-20(21)12-19(13-25-23)27-6-8-30-9-7-27/h1-5,10-14H,6-9,15H2,(H,25,26)
InChIKeyDTTXLANPGXHFII-UHFFFAOYSA-N
XLogP4.04
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.35
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one?
The IUPAC name of 1-[(3-bromophenyl)methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one (CID 135332461) is 1-[(3-bromophenyl)methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one is O=c1cc(-c2c[nH]c3ncc(N4CCOCC4)cc23)ccn1Cc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one?
The InChIKey is DTTXLANPGXHFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O2/c24-18-3-1-2-16(10-18)15-28-5-4-17(11-22(28)29)21-14-26-23-20(21)12-19(13-25-23)27-6-8-30-9-7-27/h1-5,10-14H,6-9,15H2,(H,25,26).
What are the key properties of 1-[(3-bromophenyl)methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one?
1-[(3-bromophenyl)methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one has a molecular weight of 465.35 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one is sourced from PubChem (CID 135332461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).