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

C29H24ClFN4OS — CID 90299505

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

10-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine (PubChem CID 90299505) has the molecular formula C29H24ClFN4OS and a molecular weight of 531.06 g/mol. Its IUPAC name is 10-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: 10-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine
• PubChem CID: 90299505
• Molecular Formula: C29H24ClFN4OS
• Molecular Weight: 531.06 g/mol
• Exact Mass: 530.13
• IUPAC Name: 10-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine
• SMILES: Fc1cc(-c2cnc([C@@H]3CCCN3)[nH]2)cc2c1-c1cc3cc(Cl)ccc3n1C(c1ccc(C3CC3)s1)O2
• InChI: InChI=1S/C29H24ClFN4OS/c30-18-5-6-22-17(10-18)12-23-27-19(31)11-16(21-14-33-28(34-21)20-2-1-9-32-20)13-24(27)36-29(35(22)23)26-8-7-25(37-26)15-3-4-15/h5-8,10-15,20,29,32H,1-4,9H2,(H,33,34)/t20-,29?/m0/s1
• InChIKey: SVUDBVOUVMEJEP-OORIHMLWSA-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 10-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine?

The IUPAC name of 10-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine (CID 90299505) is 10-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine.

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

The canonical SMILES for 10-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine is Fc1cc(-c2cnc([C@@H]3CCCN3)[nH]2)cc2c1-c1cc3cc(Cl)ccc3n1C(c1ccc(C3CC3)s1)O2.

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

The InChIKey is SVUDBVOUVMEJEP-OORIHMLWSA-N. The full InChI is InChI=1S/C29H24ClFN4OS/c30-18-5-6-22-17(10-18)12-23-27-19(31)11-16(21-14-33-28(34-21)20-2-1-9-32-20)13-24(27)36-29(35(22)23)26-8-7-25(37-26)15-3-4-15/h5-8,10-15,20,29,32H,1-4,9H2,(H,33,34)/t20-,29?/m0/s1.

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

10-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-[2-[(2S)-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 10-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine is sourced from PubChem (CID 90299505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).