(3S)-5-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanamide

C25H29Cl2N3O3 — CID 168947517

About (3S)-5-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanamide

(3S)-5-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanamide (PubChem CID 168947517) has the molecular formula C25H29Cl2N3O3 and a molecular weight of 490.43 g/mol. Its IUPAC name is (3S)-5-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: (3S)-5-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanamide
• PubChem CID: 168947517
• Molecular Formula: C25H29Cl2N3O3
• Molecular Weight: 490.43 g/mol
• Exact Mass: 489.16
• IUPAC Name: (3S)-5-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanamide
• SMILES: C[C@H](CC(N)=O)CC(=O)c1c(CCCCOCc2cccc(Cl)c2)n(C)c2ncc(Cl)cc12
• InChI: InChI=1S/C25H29Cl2N3O3/c1-16(11-23(28)32)10-22(31)24-20-13-19(27)14-29-25(20)30(2)21(24)8-3-4-9-33-15-17-6-5-7-18(26)12-17/h5-7,12-14,16H,3-4,8-11,15H2,1-2H3,(H2,28,32)/t16-/m0/s1
• InChIKey: KEXDJKQYLHLAKQ-INIZCTEOSA-N
• XLogP: 5.50
• TPSA: 87.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.43
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanamide?

The IUPAC name of (3S)-5-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanamide (CID 168947517) is (3S)-5-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanamide.

What is the SMILES notation for (3S)-5-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanamide?

The canonical SMILES for (3S)-5-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanamide is C[C@H](CC(N)=O)CC(=O)c1c(CCCCOCc2cccc(Cl)c2)n(C)c2ncc(Cl)cc12.

What is the InChIKey of (3S)-5-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanamide?

The InChIKey is KEXDJKQYLHLAKQ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H29Cl2N3O3/c1-16(11-23(28)32)10-22(31)24-20-13-19(27)14-29-25(20)30(2)21(24)8-3-4-9-33-15-17-6-5-7-18(26)12-17/h5-7,12-14,16H,3-4,8-11,15H2,1-2H3,(H2,28,32)/t16-/m0/s1.

What are the key properties of (3S)-5-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanamide?

(3S)-5-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanamide has a molecular weight of 490.43 g/mol, XLogP of 5.50, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanamide is sourced from PubChem (CID 168947517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).