2-(4-chlorophenyl)-3-[4-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal

C30H34ClN5O2 — CID 90314199

About 2-(4-chlorophenyl)-3-[4-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal

2-(4-chlorophenyl)-3-[4-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal (PubChem CID 90314199) has the molecular formula C30H34ClN5O2 and a molecular weight of 532.09 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-[4-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-3-[4-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal
• PubChem CID: 90314199
• Molecular Formula: C30H34ClN5O2
• Molecular Weight: 532.09 g/mol
• Exact Mass: 531.24
• IUPAC Name: 2-(4-chlorophenyl)-3-[4-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal
• SMILES: CC(C)NC(C(C=O)c1ccc(Cl)cc1)N1CCN(c2c(-c3cccc(CO)c3)cnc3[nH]ccc23)CC1
• InChI: InChI=1S/C30H34ClN5O2/c1-20(2)34-30(27(19-38)22-6-8-24(31)9-7-22)36-14-12-35(13-15-36)28-25-10-11-32-29(25)33-17-26(28)23-5-3-4-21(16-23)18-37/h3-11,16-17,19-20,27,30,34,37H,12-15,18H2,1-2H3,(H,32,33)
• InChIKey: AFCZDUBCYRZKJO-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 84.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.09
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-[4-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal?

The IUPAC name of 2-(4-chlorophenyl)-3-[4-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal (CID 90314199) is 2-(4-chlorophenyl)-3-[4-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal.

What is the SMILES notation for 2-(4-chlorophenyl)-3-[4-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal?

The canonical SMILES for 2-(4-chlorophenyl)-3-[4-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal is CC(C)NC(C(C=O)c1ccc(Cl)cc1)N1CCN(c2c(-c3cccc(CO)c3)cnc3[nH]ccc23)CC1.

What is the InChIKey of 2-(4-chlorophenyl)-3-[4-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal?

The InChIKey is AFCZDUBCYRZKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O2/c1-20(2)34-30(27(19-38)22-6-8-24(31)9-7-22)36-14-12-35(13-15-36)28-25-10-11-32-29(25)33-17-26(28)23-5-3-4-21(16-23)18-37/h3-11,16-17,19-20,27,30,34,37H,12-15,18H2,1-2H3,(H,32,33).

What are the key properties of 2-(4-chlorophenyl)-3-[4-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal?

2-(4-chlorophenyl)-3-[4-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal has a molecular weight of 532.09 g/mol, XLogP of 4.80, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-3-[4-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propanal is sourced from PubChem (CID 90314199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).