5-[4-[7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile

C31H29FN6O2 — CID 176933771

About 5-[4-[7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile

5-[4-[7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile (PubChem CID 176933771) has the molecular formula C31H29FN6O2 and a molecular weight of 536.61 g/mol. Its IUPAC name is 5-[4-[7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-[7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile
• PubChem CID: 176933771
• Molecular Formula: C31H29FN6O2
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.23
• IUPAC Name: 5-[4-[7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile
• SMILES: COc1ccccc1-c1cc(C(C)C)c(F)c2[nH]c(C(=O)N3CCN(c4cc5cc[nH]c5nc4C#N)CC3)cc12
• InChI: InChI=1S/C31H29FN6O2/c1-18(2)21-15-22(20-6-4-5-7-27(20)40-3)23-16-24(35-29(23)28(21)32)31(39)38-12-10-37(11-13-38)26-14-19-8-9-34-30(19)36-25(26)17-33/h4-9,14-16,18,35H,10-13H2,1-3H3,(H,34,36)
• InChIKey: AZJPEKWPNNHXEB-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 101.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[4-[7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile?

The IUPAC name of 5-[4-[7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile (CID 176933771) is 5-[4-[7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile.

What is the SMILES notation for 5-[4-[7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile?

The canonical SMILES for 5-[4-[7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile is COc1ccccc1-c1cc(C(C)C)c(F)c2[nH]c(C(=O)N3CCN(c4cc5cc[nH]c5nc4C#N)CC3)cc12.

What is the InChIKey of 5-[4-[7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile?

The InChIKey is AZJPEKWPNNHXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN6O2/c1-18(2)21-15-22(20-6-4-5-7-27(20)40-3)23-16-24(35-29(23)28(21)32)31(39)38-12-10-37(11-13-38)26-14-19-8-9-34-30(19)36-25(26)17-33/h4-9,14-16,18,35H,10-13H2,1-3H3,(H,34,36).

What are the key properties of 5-[4-[7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile?

5-[4-[7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile has a molecular weight of 536.61 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile is sourced from PubChem (CID 176933771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).