[4-(4-chlorophenyl)-5-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-5-oxopentan-2-yl]-methylcarbamic acid

C31H34ClN5O3 — CID 68763171

About [4-(4-chlorophenyl)-5-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-5-oxopentan-2-yl]-methylcarbamic acid

[4-(4-chlorophenyl)-5-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-5-oxopentan-2-yl]-methylcarbamic acid (PubChem CID 68763171) has the molecular formula C31H34ClN5O3 and a molecular weight of 560.10 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-5-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-5-oxopentan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [4-(4-chlorophenyl)-5-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-5-oxopentan-2-yl]-methylcarbamic acid
• PubChem CID: 68763171
• Molecular Formula: C31H34ClN5O3
• Molecular Weight: 560.10 g/mol
• Exact Mass: 559.24
• IUPAC Name: [4-(4-chlorophenyl)-5-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-5-oxopentan-2-yl]-methylcarbamic acid
• SMILES: Cc1c[nH]c2ncc(-c3ccccc3)c(N3CCN(C(=O)C(CC(C)N(C)C(=O)O)c4ccc(Cl)cc4)CC3)c12
• InChI: InChI=1S/C31H34ClN5O3/c1-20-18-33-29-27(20)28(26(19-34-29)22-7-5-4-6-8-22)36-13-15-37(16-14-36)30(38)25(17-21(2)35(3)31(39)40)23-9-11-24(32)12-10-23/h4-12,18-19,21,25H,13-17H2,1-3H3,(H,33,34)(H,39,40)
• InChIKey: FRURQDPTGOZQAT-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 92.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.10
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-5-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-5-oxopentan-2-yl]-methylcarbamic acid?

The IUPAC name of [4-(4-chlorophenyl)-5-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-5-oxopentan-2-yl]-methylcarbamic acid (CID 68763171) is [4-(4-chlorophenyl)-5-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-5-oxopentan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [4-(4-chlorophenyl)-5-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-5-oxopentan-2-yl]-methylcarbamic acid?

The canonical SMILES for [4-(4-chlorophenyl)-5-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-5-oxopentan-2-yl]-methylcarbamic acid is Cc1c[nH]c2ncc(-c3ccccc3)c(N3CCN(C(=O)C(CC(C)N(C)C(=O)O)c4ccc(Cl)cc4)CC3)c12.

What is the InChIKey of [4-(4-chlorophenyl)-5-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-5-oxopentan-2-yl]-methylcarbamic acid?

The InChIKey is FRURQDPTGOZQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN5O3/c1-20-18-33-29-27(20)28(26(19-34-29)22-7-5-4-6-8-22)36-13-15-37(16-14-36)30(38)25(17-21(2)35(3)31(39)40)23-9-11-24(32)12-10-23/h4-12,18-19,21,25H,13-17H2,1-3H3,(H,33,34)(H,39,40).

What are the key properties of [4-(4-chlorophenyl)-5-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-5-oxopentan-2-yl]-methylcarbamic acid?

[4-(4-chlorophenyl)-5-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-5-oxopentan-2-yl]-methylcarbamic acid has a molecular weight of 560.10 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-chlorophenyl)-5-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-5-oxopentan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 68763171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).