1-[(1S)-1-(3-chlorophenyl)-2-(dimethylamino)ethyl]-4-[5-(dipropylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one

C28H34ClN5O — CID 170022350

About 1-[(1S)-1-(3-chlorophenyl)-2-(dimethylamino)ethyl]-4-[5-(dipropylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one

1-[(1S)-1-(3-chlorophenyl)-2-(dimethylamino)ethyl]-4-[5-(dipropylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one (PubChem CID 170022350) has the molecular formula C28H34ClN5O and a molecular weight of 492.07 g/mol. Its IUPAC name is 1-[(1S)-1-(3-chlorophenyl)-2-(dimethylamino)ethyl]-4-[5-(dipropylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[(1S)-1-(3-chlorophenyl)-2-(dimethylamino)ethyl]-4-[5-(dipropylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
• PubChem CID: 170022350
• Molecular Formula: C28H34ClN5O
• Molecular Weight: 492.07 g/mol
• Exact Mass: 491.25
• IUPAC Name: 1-[(1S)-1-(3-chlorophenyl)-2-(dimethylamino)ethyl]-4-[5-(dipropylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
• SMILES: CCCN(CCC)c1cnc2[nH]cc(-c3ccn([C@H](CN(C)C)c4cccc(Cl)c4)c(=O)c3)c2c1
• InChI: InChI=1S/C28H34ClN5O/c1-5-11-33(12-6-2)23-16-24-25(18-31-28(24)30-17-23)20-10-13-34(27(35)15-20)26(19-32(3)4)21-8-7-9-22(29)14-21/h7-10,13-18,26H,5-6,11-12,19H2,1-4H3,(H,30,31)/t26-/m1/s1
• InChIKey: QPUFTDXGBCOTAD-AREMUKBSSA-N
• XLogP: 5.82
• TPSA: 57.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.07
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-chlorophenyl)-2-(dimethylamino)ethyl]-4-[5-(dipropylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?

The IUPAC name of 1-[(1S)-1-(3-chlorophenyl)-2-(dimethylamino)ethyl]-4-[5-(dipropylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one (CID 170022350) is 1-[(1S)-1-(3-chlorophenyl)-2-(dimethylamino)ethyl]-4-[5-(dipropylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one.

What is the SMILES notation for 1-[(1S)-1-(3-chlorophenyl)-2-(dimethylamino)ethyl]-4-[5-(dipropylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?

The canonical SMILES for 1-[(1S)-1-(3-chlorophenyl)-2-(dimethylamino)ethyl]-4-[5-(dipropylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one is CCCN(CCC)c1cnc2[nH]cc(-c3ccn([C@H](CN(C)C)c4cccc(Cl)c4)c(=O)c3)c2c1.

What is the InChIKey of 1-[(1S)-1-(3-chlorophenyl)-2-(dimethylamino)ethyl]-4-[5-(dipropylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?

The InChIKey is QPUFTDXGBCOTAD-AREMUKBSSA-N. The full InChI is InChI=1S/C28H34ClN5O/c1-5-11-33(12-6-2)23-16-24-25(18-31-28(24)30-17-23)20-10-13-34(27(35)15-20)26(19-32(3)4)21-8-7-9-22(29)14-21/h7-10,13-18,26H,5-6,11-12,19H2,1-4H3,(H,30,31)/t26-/m1/s1.

What are the key properties of 1-[(1S)-1-(3-chlorophenyl)-2-(dimethylamino)ethyl]-4-[5-(dipropylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?

1-[(1S)-1-(3-chlorophenyl)-2-(dimethylamino)ethyl]-4-[5-(dipropylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one has a molecular weight of 492.07 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(3-chlorophenyl)-2-(dimethylamino)ethyl]-4-[5-(dipropylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one is sourced from PubChem (CID 170022350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).