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

C30H36ClN5O — CID 170022462

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

1-[(1S)-1-(3-chlorophenyl)-2-[cyclopropyl(methyl)amino]ethyl]-4-[5-(dipropylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one (PubChem CID 170022462) has the molecular formula C30H36ClN5O and a molecular weight of 518.11 g/mol. Its IUPAC name is 1-[(1S)-1-(3-chlorophenyl)-2-[cyclopropyl(methyl)amino]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-[cyclopropyl(methyl)amino]ethyl]-4-[5-(dipropylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
• PubChem CID: 170022462
• Molecular Formula: C30H36ClN5O
• Molecular Weight: 518.11 g/mol
• Exact Mass: 517.26
• IUPAC Name: 1-[(1S)-1-(3-chlorophenyl)-2-[cyclopropyl(methyl)amino]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)C4CC4)c4cccc(Cl)c4)c(=O)c3)c2c1
• InChI: InChI=1S/C30H36ClN5O/c1-4-12-35(13-5-2)25-17-26-27(19-33-30(26)32-18-25)21-11-14-36(29(37)16-21)28(20-34(3)24-9-10-24)22-7-6-8-23(31)15-22/h6-8,11,14-19,24,28H,4-5,9-10,12-13,20H2,1-3H3,(H,32,33)/t28-/m1/s1
• InChIKey: JWTJECKYFVLGJL-MUUNZHRXSA-N
• XLogP: 6.36
• TPSA: 57.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.11
LogP ≤ 5	6.36
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-[cyclopropyl(methyl)amino]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-[cyclopropyl(methyl)amino]ethyl]-4-[5-(dipropylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one (CID 170022462) is 1-[(1S)-1-(3-chlorophenyl)-2-[cyclopropyl(methyl)amino]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-[cyclopropyl(methyl)amino]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-[cyclopropyl(methyl)amino]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)C4CC4)c4cccc(Cl)c4)c(=O)c3)c2c1.

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

The InChIKey is JWTJECKYFVLGJL-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H36ClN5O/c1-4-12-35(13-5-2)25-17-26-27(19-33-30(26)32-18-25)21-11-14-36(29(37)16-21)28(20-34(3)24-9-10-24)22-7-6-8-23(31)15-22/h6-8,11,14-19,24,28H,4-5,9-10,12-13,20H2,1-3H3,(H,32,33)/t28-/m1/s1.

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

1-[(1S)-1-(3-chlorophenyl)-2-[cyclopropyl(methyl)amino]ethyl]-4-[5-(dipropylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one has a molecular weight of 518.11 g/mol, XLogP of 6.36, 11 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-[cyclopropyl(methyl)amino]ethyl]-4-[5-(dipropylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one is sourced from PubChem (CID 170022462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).