4-[4-[[2-(3-chlorobut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid

C29H33ClN4O3 — CID 155242375

About 4-[4-[[2-(3-chlorobut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid

4-[4-[[2-(3-chlorobut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid (PubChem CID 155242375) has the molecular formula C29H33ClN4O3 and a molecular weight of 521.06 g/mol. Its IUPAC name is 4-[4-[[2-(3-chlorobut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[[2-(3-chlorobut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
• PubChem CID: 155242375
• Molecular Formula: C29H33ClN4O3
• Molecular Weight: 521.06 g/mol
• Exact Mass: 520.22
• IUPAC Name: 4-[4-[[2-(3-chlorobut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
• SMILES: C=C(Cl)CCC1=C(CN2CCN(c3ccc(C(=O)O)c(Oc4cnc5[nH]ccc5c4)c3)CC2)CCCC1
• InChI: InChI=1S/C29H33ClN4O3/c1-20(30)6-7-21-4-2-3-5-23(21)19-33-12-14-34(15-13-33)24-8-9-26(29(35)36)27(17-24)37-25-16-22-10-11-31-28(22)32-18-25/h8-11,16-18H,1-7,12-15,19H2,(H,31,32)(H,35,36)
• InChIKey: KSEICVDVWNCEQQ-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 81.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.06
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(3-chlorobut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid?

The IUPAC name of 4-[4-[[2-(3-chlorobut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid (CID 155242375) is 4-[4-[[2-(3-chlorobut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid.

What is the SMILES notation for 4-[4-[[2-(3-chlorobut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid?

The canonical SMILES for 4-[4-[[2-(3-chlorobut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid is C=C(Cl)CCC1=C(CN2CCN(c3ccc(C(=O)O)c(Oc4cnc5[nH]ccc5c4)c3)CC2)CCCC1.

What is the InChIKey of 4-[4-[[2-(3-chlorobut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid?

The InChIKey is KSEICVDVWNCEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O3/c1-20(30)6-7-21-4-2-3-5-23(21)19-33-12-14-34(15-13-33)24-8-9-26(29(35)36)27(17-24)37-25-16-22-10-11-31-28(22)32-18-25/h8-11,16-18H,1-7,12-15,19H2,(H,31,32)(H,35,36).

What are the key properties of 4-[4-[[2-(3-chlorobut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid?

4-[4-[[2-(3-chlorobut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid has a molecular weight of 521.06 g/mol, XLogP of 6.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(3-chlorobut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid is sourced from PubChem (CID 155242375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).