3-N-[(3,4-difluorophenyl)methyl]-6-N-[(2S)-1-hydroxybutan-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3,6-dicarboxamide

C30H32F2N4O3 — CID 69228325

About 3-N-[(3,4-difluorophenyl)methyl]-6-N-[(2S)-1-hydroxybutan-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3,6-dicarboxamide

3-N-[(3,4-difluorophenyl)methyl]-6-N-[(2S)-1-hydroxybutan-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3,6-dicarboxamide (PubChem CID 69228325) has the molecular formula C30H32F2N4O3 and a molecular weight of 534.61 g/mol. Its IUPAC name is 3-N-[(3,4-difluorophenyl)methyl]-6-N-[(2S)-1-hydroxybutan-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3,6-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(3,4-difluorophenyl)methyl]-6-N-[(2S)-1-hydroxybutan-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3,6-dicarboxamide
• PubChem CID: 69228325
• Molecular Formula: C30H32F2N4O3
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.24
• IUPAC Name: 3-N-[(3,4-difluorophenyl)methyl]-6-N-[(2S)-1-hydroxybutan-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3,6-dicarboxamide
• SMILES: CC[C@@H](CO)NC(=O)c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccn3)c2c1
• InChI: InChI=1S/C30H32F2N4O3/c1-4-21(17-37)35-29(38)20-9-10-23-26(14-20)36(16-22-7-5-6-12-33-22)28(18(2)3)27(23)30(39)34-15-19-8-11-24(31)25(32)13-19/h5-14,18,21,37H,4,15-17H2,1-3H3,(H,34,39)(H,35,38)/t21-/m0/s1
• InChIKey: RFLVOKKJQIXZBT-NRFANRHFSA-N
• XLogP: 4.92
• TPSA: 96.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-N-[(3,4-difluorophenyl)methyl]-6-N-[(2S)-1-hydroxybutan-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3,6-dicarboxamide?

The IUPAC name of 3-N-[(3,4-difluorophenyl)methyl]-6-N-[(2S)-1-hydroxybutan-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3,6-dicarboxamide (CID 69228325) is 3-N-[(3,4-difluorophenyl)methyl]-6-N-[(2S)-1-hydroxybutan-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3,6-dicarboxamide.

What is the SMILES notation for 3-N-[(3,4-difluorophenyl)methyl]-6-N-[(2S)-1-hydroxybutan-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3,6-dicarboxamide?

The canonical SMILES for 3-N-[(3,4-difluorophenyl)methyl]-6-N-[(2S)-1-hydroxybutan-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3,6-dicarboxamide is CC[C@@H](CO)NC(=O)c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccn3)c2c1.

What is the InChIKey of 3-N-[(3,4-difluorophenyl)methyl]-6-N-[(2S)-1-hydroxybutan-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3,6-dicarboxamide?

The InChIKey is RFLVOKKJQIXZBT-NRFANRHFSA-N. The full InChI is InChI=1S/C30H32F2N4O3/c1-4-21(17-37)35-29(38)20-9-10-23-26(14-20)36(16-22-7-5-6-12-33-22)28(18(2)3)27(23)30(39)34-15-19-8-11-24(31)25(32)13-19/h5-14,18,21,37H,4,15-17H2,1-3H3,(H,34,39)(H,35,38)/t21-/m0/s1.

What are the key properties of 3-N-[(3,4-difluorophenyl)methyl]-6-N-[(2S)-1-hydroxybutan-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3,6-dicarboxamide?

3-N-[(3,4-difluorophenyl)methyl]-6-N-[(2S)-1-hydroxybutan-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3,6-dicarboxamide has a molecular weight of 534.61 g/mol, XLogP of 4.92, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(3,4-difluorophenyl)methyl]-6-N-[(2S)-1-hydroxybutan-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-3,6-dicarboxamide is sourced from PubChem (CID 69228325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).