3-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine

C29H24ClFN4OS — CID 123185250

About 3-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine

3-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine (PubChem CID 123185250) has the molecular formula C29H24ClFN4OS and a molecular weight of 531.06 g/mol. Its IUPAC name is 3-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: 3-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine
• PubChem CID: 123185250
• Molecular Formula: C29H24ClFN4OS
• Molecular Weight: 531.06 g/mol
• Exact Mass: 530.13
• IUPAC Name: 3-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine
• SMILES: Fc1cc(Cl)cc2c1-c1cc3cc(-c4cnc(C5CCCN5)[nH]4)ccc3n1C(c1ccc(C3CC3)s1)O2
• InChI: InChI=1S/C29H24ClFN4OS/c30-18-12-19(31)27-23-11-17-10-16(21-14-33-28(34-21)20-2-1-9-32-20)5-6-22(17)35(23)29(36-24(27)13-18)26-8-7-25(37-26)15-3-4-15/h5-8,10-15,20,29,32H,1-4,9H2,(H,33,34)
• InChIKey: YWPSKHDHIMHJLJ-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 54.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.06
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine?

The IUPAC name of 3-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine (CID 123185250) is 3-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine.

What is the SMILES notation for 3-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine?

The canonical SMILES for 3-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine is Fc1cc(Cl)cc2c1-c1cc3cc(-c4cnc(C5CCCN5)[nH]4)ccc3n1C(c1ccc(C3CC3)s1)O2.

What is the InChIKey of 3-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine?

The InChIKey is YWPSKHDHIMHJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN4OS/c30-18-12-19(31)27-23-11-17-10-16(21-14-33-28(34-21)20-2-1-9-32-20)5-6-22(17)35(23)29(36-24(27)13-18)26-8-7-25(37-26)15-3-4-15/h5-8,10-15,20,29,32H,1-4,9H2,(H,33,34).

What are the key properties of 3-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine?

3-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine has a molecular weight of 531.06 g/mol, XLogP of 7.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine is sourced from PubChem (CID 123185250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).