1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid

C29H25F6N5O6 — CID 87286733

About 1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid

1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 87286733) has the molecular formula C29H25F6N5O6 and a molecular weight of 653.54 g/mol. Its IUPAC name is 1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid
• PubChem CID: 87286733
• Molecular Formula: C29H25F6N5O6
• Molecular Weight: 653.54 g/mol
• Exact Mass: 653.17
• IUPAC Name: 1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid
• SMILES: COc1cc2c(-c3cc4c(CNC(=O)Nc5ccc(OC(F)(F)F)cc5)ccnc4[nH]3)cn(C)c2cc1OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H24F3N5O4.C2HF3O2/c1-35-14-20(19-11-23(37-2)24(38-3)12-22(19)35)21-10-18-15(8-9-31-25(18)34-21)13-32-26(36)33-16-4-6-17(7-5-16)39-27(28,29)30;3-2(4,5)1(6)7/h4-12,14H,13H2,1-3H3,(H,31,34)(H2,32,33,36);(H,6,7)
• InChIKey: XLSTVRDFRLERSU-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 139.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.54
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid (CID 87286733) is 1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid is COc1cc2c(-c3cc4c(CNC(=O)Nc5ccc(OC(F)(F)F)cc5)ccnc4[nH]3)cn(C)c2cc1OC.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid?

The InChIKey is XLSTVRDFRLERSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O4.C2HF3O2/c1-35-14-20(19-11-23(37-2)24(38-3)12-22(19)35)21-10-18-15(8-9-31-25(18)34-21)13-32-26(36)33-16-4-6-17(7-5-16)39-27(28,29)30;3-2(4,5)1(6)7/h4-12,14H,13H2,1-3H3,(H,31,34)(H2,32,33,36);(H,6,7).

What are the key properties of 1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid?

1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 653.54 g/mol, XLogP of 6.59, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87286733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).