2-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-6-chloro-2-methyl-4H-1,4-benzoxazin-3-one

C23H19BrClN3O3 — CID 75796345

IUPAC2-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-6-chloro-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C(=O)N2CC=C(c3c[nH]c4ccc(Br)cc34)CC2)Oc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C23H19BrClN3O3/c1-23(21(29)27-19-11-15(25)3-5-20(19)31-23)22(30)28-8-6-13(7-9-28)17-12-26-18-4-2-14(24)10-16(17)18/h2-6,10-12,26H,7-9H2,1H3,(H,27,29)
InChIKeyZCBGLTNBAIBXEE-UHFFFAOYSA-N
MW500.78 g/mol
LogP4.99
Rot. Bonds2

About 2-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-6-chloro-2-methyl-4H-1,4-benzoxazin-3-one

2-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-6-chloro-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 75796345) has the molecular formula C23H19BrClN3O3 and a molecular weight of 500.78 g/mol. Its IUPAC name is 2-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-6-chloro-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-6-chloro-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID75796345
Molecular FormulaC23H19BrClN3O3
Molecular Weight500.78 g/mol
Exact Mass499.03
IUPAC Name2-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-6-chloro-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C(=O)N2CC=C(c3c[nH]c4ccc(Br)cc34)CC2)Oc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C23H19BrClN3O3/c1-23(21(29)27-19-11-15(25)3-5-20(19)31-23)22(30)28-8-6-13(7-9-28)17-12-26-18-4-2-14(24)10-16(17)18/h2-6,10-12,26H,7-9H2,1H3,(H,27,29)
InChIKeyZCBGLTNBAIBXEE-UHFFFAOYSA-N
XLogP4.99
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.78
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-6-chloro-2-methyl-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-6-chloro-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-6-chloro-2-methyl-4H-1,4-benzoxazin-3-one (CID 75796345) is 2-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-6-chloro-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-6-chloro-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-6-chloro-2-methyl-4H-1,4-benzoxazin-3-one is CC1(C(=O)N2CC=C(c3c[nH]c4ccc(Br)cc34)CC2)Oc2ccc(Cl)cc2NC1=O.
What is the InChIKey of 2-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-6-chloro-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is ZCBGLTNBAIBXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrClN3O3/c1-23(21(29)27-19-11-15(25)3-5-20(19)31-23)22(30)28-8-6-13(7-9-28)17-12-26-18-4-2-14(24)10-16(17)18/h2-6,10-12,26H,7-9H2,1H3,(H,27,29).
What are the key properties of 2-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-6-chloro-2-methyl-4H-1,4-benzoxazin-3-one?
2-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-6-chloro-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 500.78 g/mol, XLogP of 4.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-6-chloro-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 75796345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).