7-[6-chloro-1-[2-(2,5-difluorophenyl)-2-oxoethyl]indole-3-carbonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one

C29H21ClF2N2O4 — CID 90741049

About 7-[6-chloro-1-[2-(2,5-difluorophenyl)-2-oxoethyl]indole-3-carbonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one

7-[6-chloro-1-[2-(2,5-difluorophenyl)-2-oxoethyl]indole-3-carbonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 90741049) has the molecular formula C29H21ClF2N2O4 and a molecular weight of 534.95 g/mol. Its IUPAC name is 7-[6-chloro-1-[2-(2,5-difluorophenyl)-2-oxoethyl]indole-3-carbonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

• Compound Name: 7-[6-chloro-1-[2-(2,5-difluorophenyl)-2-oxoethyl]indole-3-carbonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
• PubChem CID: 90741049
• Molecular Formula: C29H21ClF2N2O4
• Molecular Weight: 534.95 g/mol
• Exact Mass: 534.12
• IUPAC Name: 7-[6-chloro-1-[2-(2,5-difluorophenyl)-2-oxoethyl]indole-3-carbonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
• SMILES: O=C(Cn1cc(C(=O)c2cccc3c2C(=O)OC32CCNCC2)c2ccc(Cl)cc21)c1cc(F)ccc1F
• InChI: InChI=1S/C29H21ClF2N2O4/c30-16-4-6-18-21(14-34(24(18)12-16)15-25(35)20-13-17(31)5-7-23(20)32)27(36)19-2-1-3-22-26(19)28(37)38-29(22)8-10-33-11-9-29/h1-7,12-14,33H,8-11,15H2
• InChIKey: PWONOXICDCIMRW-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 77.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.95
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[6-chloro-1-[2-(2,5-difluorophenyl)-2-oxoethyl]indole-3-carbonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one?

The IUPAC name of 7-[6-chloro-1-[2-(2,5-difluorophenyl)-2-oxoethyl]indole-3-carbonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one (CID 90741049) is 7-[6-chloro-1-[2-(2,5-difluorophenyl)-2-oxoethyl]indole-3-carbonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one.

What is the SMILES notation for 7-[6-chloro-1-[2-(2,5-difluorophenyl)-2-oxoethyl]indole-3-carbonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one?

The canonical SMILES for 7-[6-chloro-1-[2-(2,5-difluorophenyl)-2-oxoethyl]indole-3-carbonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one is O=C(Cn1cc(C(=O)c2cccc3c2C(=O)OC32CCNCC2)c2ccc(Cl)cc21)c1cc(F)ccc1F.

What is the InChIKey of 7-[6-chloro-1-[2-(2,5-difluorophenyl)-2-oxoethyl]indole-3-carbonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one?

The InChIKey is PWONOXICDCIMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF2N2O4/c30-16-4-6-18-21(14-34(24(18)12-16)15-25(35)20-13-17(31)5-7-23(20)32)27(36)19-2-1-3-22-26(19)28(37)38-29(22)8-10-33-11-9-29/h1-7,12-14,33H,8-11,15H2.

What are the key properties of 7-[6-chloro-1-[2-(2,5-difluorophenyl)-2-oxoethyl]indole-3-carbonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one?

7-[6-chloro-1-[2-(2,5-difluorophenyl)-2-oxoethyl]indole-3-carbonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 534.95 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[6-chloro-1-[2-(2,5-difluorophenyl)-2-oxoethyl]indole-3-carbonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 90741049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).