1-[(2S)-2-(4-chlorophenyl)-2-[(2S)-1-methylpyrrolidin-2-yl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride

C31H36Cl3N5O — CID 174623005

About 1-[(2S)-2-(4-chlorophenyl)-2-[(2S)-1-methylpyrrolidin-2-yl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride

1-[(2S)-2-(4-chlorophenyl)-2-[(2S)-1-methylpyrrolidin-2-yl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride (PubChem CID 174623005) has the molecular formula C31H36Cl3N5O and a molecular weight of 601.02 g/mol. Its IUPAC name is 1-[(2S)-2-(4-chlorophenyl)-2-[(2S)-1-methylpyrrolidin-2-yl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride.

Molecular Properties

• Compound Name: 1-[(2S)-2-(4-chlorophenyl)-2-[(2S)-1-methylpyrrolidin-2-yl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride
• PubChem CID: 174623005
• Molecular Formula: C31H36Cl3N5O
• Molecular Weight: 601.02 g/mol
• Exact Mass: 599.20
• IUPAC Name: 1-[(2S)-2-(4-chlorophenyl)-2-[(2S)-1-methylpyrrolidin-2-yl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride
• SMILES: CCC(=O)N1CCN(c2c(-c3ccccc3)cnc3[nH]ccc23)C[C@@]1(c1ccc(Cl)cc1)[C@@H]1CCCN1C.Cl.Cl
• InChI: InChI=1S/C31H34ClN5O.2ClH/c1-3-28(38)37-19-18-36(21-31(37,27-10-7-17-35(27)2)23-11-13-24(32)14-12-23)29-25-15-16-33-30(25)34-20-26(29)22-8-5-4-6-9-22;;/h4-6,8-9,11-16,20,27H,3,7,10,17-19,21H2,1-2H3,(H,33,34);2*1H/t27-,31+;;/m0../s1
• InChIKey: FFNGFIIOYJPQOP-DDFZRWDQSA-N
• XLogP: 6.78
• TPSA: 55.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.02
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-chlorophenyl)-2-[(2S)-1-methylpyrrolidin-2-yl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride?

The IUPAC name of 1-[(2S)-2-(4-chlorophenyl)-2-[(2S)-1-methylpyrrolidin-2-yl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride (CID 174623005) is 1-[(2S)-2-(4-chlorophenyl)-2-[(2S)-1-methylpyrrolidin-2-yl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride.

What is the SMILES notation for 1-[(2S)-2-(4-chlorophenyl)-2-[(2S)-1-methylpyrrolidin-2-yl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride?

The canonical SMILES for 1-[(2S)-2-(4-chlorophenyl)-2-[(2S)-1-methylpyrrolidin-2-yl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride is CCC(=O)N1CCN(c2c(-c3ccccc3)cnc3[nH]ccc23)C[C@@]1(c1ccc(Cl)cc1)[C@@H]1CCCN1C.Cl.Cl.

What is the InChIKey of 1-[(2S)-2-(4-chlorophenyl)-2-[(2S)-1-methylpyrrolidin-2-yl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride?

The InChIKey is FFNGFIIOYJPQOP-DDFZRWDQSA-N. The full InChI is InChI=1S/C31H34ClN5O.2ClH/c1-3-28(38)37-19-18-36(21-31(37,27-10-7-17-35(27)2)23-11-13-24(32)14-12-23)29-25-15-16-33-30(25)34-20-26(29)22-8-5-4-6-9-22;;/h4-6,8-9,11-16,20,27H,3,7,10,17-19,21H2,1-2H3,(H,33,34);2*1H/t27-,31+;;/m0../s1.

What are the key properties of 1-[(2S)-2-(4-chlorophenyl)-2-[(2S)-1-methylpyrrolidin-2-yl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride?

1-[(2S)-2-(4-chlorophenyl)-2-[(2S)-1-methylpyrrolidin-2-yl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride has a molecular weight of 601.02 g/mol, XLogP of 6.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(4-chlorophenyl)-2-[(2S)-1-methylpyrrolidin-2-yl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 174623005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).