6-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1'-ethylspiro[1H-indole-3,4'-piperidine]-2-one

C30H30F2N4O3 — CID 146304501

About 6-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1'-ethylspiro[1H-indole-3,4'-piperidine]-2-one

6-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1'-ethylspiro[1H-indole-3,4'-piperidine]-2-one (PubChem CID 146304501) has the molecular formula C30H30F2N4O3 and a molecular weight of 532.59 g/mol. Its IUPAC name is 6-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1'-ethylspiro[1H-indole-3,4'-piperidine]-2-one.

Molecular Properties

• Compound Name: 6-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1'-ethylspiro[1H-indole-3,4'-piperidine]-2-one
• PubChem CID: 146304501
• Molecular Formula: C30H30F2N4O3
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.23
• IUPAC Name: 6-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1'-ethylspiro[1H-indole-3,4'-piperidine]-2-one
• SMILES: CCN1CCC2(CC1)C(=O)Nc1cc(-c3cnc4[nH]cc(Cc5c(F)c(OC)cc(OC)c5F)c4c3)ccc12
• InChI: InChI=1S/C30H30F2N4O3/c1-4-36-9-7-30(8-10-36)22-6-5-17(13-23(22)35-29(30)37)18-11-20-19(16-34-28(20)33-15-18)12-21-26(31)24(38-2)14-25(39-3)27(21)32/h5-6,11,13-16H,4,7-10,12H2,1-3H3,(H,33,34)(H,35,37)
• InChIKey: SGLMJHBTFHWGFC-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 79.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1'-ethylspiro[1H-indole-3,4'-piperidine]-2-one?

The IUPAC name of 6-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1'-ethylspiro[1H-indole-3,4'-piperidine]-2-one (CID 146304501) is 6-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1'-ethylspiro[1H-indole-3,4'-piperidine]-2-one.

What is the SMILES notation for 6-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1'-ethylspiro[1H-indole-3,4'-piperidine]-2-one?

The canonical SMILES for 6-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1'-ethylspiro[1H-indole-3,4'-piperidine]-2-one is CCN1CCC2(CC1)C(=O)Nc1cc(-c3cnc4[nH]cc(Cc5c(F)c(OC)cc(OC)c5F)c4c3)ccc12.

What is the InChIKey of 6-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1'-ethylspiro[1H-indole-3,4'-piperidine]-2-one?

The InChIKey is SGLMJHBTFHWGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N4O3/c1-4-36-9-7-30(8-10-36)22-6-5-17(13-23(22)35-29(30)37)18-11-20-19(16-34-28(20)33-15-18)12-21-26(31)24(38-2)14-25(39-3)27(21)32/h5-6,11,13-16H,4,7-10,12H2,1-3H3,(H,33,34)(H,35,37).

What are the key properties of 6-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1'-ethylspiro[1H-indole-3,4'-piperidine]-2-one?

6-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1'-ethylspiro[1H-indole-3,4'-piperidine]-2-one has a molecular weight of 532.59 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1'-ethylspiro[1H-indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 146304501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).