4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl-ethylamino]ethylamino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid

C33H37ClN4O3 — CID 142285630

About 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl-ethylamino]ethylamino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid

4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl-ethylamino]ethylamino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid (PubChem CID 142285630) has the molecular formula C33H37ClN4O3 and a molecular weight of 573.14 g/mol. Its IUPAC name is 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl-ethylamino]ethylamino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl-ethylamino]ethylamino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
• PubChem CID: 142285630
• Molecular Formula: C33H37ClN4O3
• Molecular Weight: 573.14 g/mol
• Exact Mass: 572.26
• IUPAC Name: 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl-ethylamino]ethylamino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
• SMILES: CCN(CCNc1ccc(C(=O)O)c(Oc2cnc3[nH]ccc3c2)c1)CC1=C(c2ccc(Cl)cc2)CC(C)(C)CC1
• InChI: InChI=1S/C33H37ClN4O3/c1-4-38(21-24-11-13-33(2,3)19-29(24)22-5-7-25(34)8-6-22)16-15-35-26-9-10-28(32(39)40)30(18-26)41-27-17-23-12-14-36-31(23)37-20-27/h5-10,12,14,17-18,20,35H,4,11,13,15-16,19,21H2,1-3H3,(H,36,37)(H,39,40)
• InChIKey: DTRUDMSEBGFOBS-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 90.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.14
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl-ethylamino]ethylamino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid?

The IUPAC name of 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl-ethylamino]ethylamino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid (CID 142285630) is 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl-ethylamino]ethylamino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid.

What is the SMILES notation for 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl-ethylamino]ethylamino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid?

The canonical SMILES for 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl-ethylamino]ethylamino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid is CCN(CCNc1ccc(C(=O)O)c(Oc2cnc3[nH]ccc3c2)c1)CC1=C(c2ccc(Cl)cc2)CC(C)(C)CC1.

What is the InChIKey of 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl-ethylamino]ethylamino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid?

The InChIKey is DTRUDMSEBGFOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN4O3/c1-4-38(21-24-11-13-33(2,3)19-29(24)22-5-7-25(34)8-6-22)16-15-35-26-9-10-28(32(39)40)30(18-26)41-27-17-23-12-14-36-31(23)37-20-27/h5-10,12,14,17-18,20,35H,4,11,13,15-16,19,21H2,1-3H3,(H,36,37)(H,39,40).

What are the key properties of 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl-ethylamino]ethylamino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid?

4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl-ethylamino]ethylamino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid has a molecular weight of 573.14 g/mol, XLogP of 8.10, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl-ethylamino]ethylamino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid is sourced from PubChem (CID 142285630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).