(3R)-1-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5,5-dihydroxy-3-methylpentan-1-one

C24H28Cl2N2O4 — CID 168947195

About (3R)-1-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5,5-dihydroxy-3-methylpentan-1-one

(3R)-1-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5,5-dihydroxy-3-methylpentan-1-one (PubChem CID 168947195) has the molecular formula C24H28Cl2N2O4 and a molecular weight of 479.40 g/mol. Its IUPAC name is (3R)-1-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5,5-dihydroxy-3-methylpentan-1-one.

Molecular Properties

• Compound Name: (3R)-1-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5,5-dihydroxy-3-methylpentan-1-one
• PubChem CID: 168947195
• Molecular Formula: C24H28Cl2N2O4
• Molecular Weight: 479.40 g/mol
• Exact Mass: 478.14
• IUPAC Name: (3R)-1-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5,5-dihydroxy-3-methylpentan-1-one
• SMILES: C[C@@H](CC(=O)c1c(CCCCOCc2cccc(Cl)c2)[nH]c2ncc(Cl)cc12)CC(O)O
• InChI: InChI=1S/C24H28Cl2N2O4/c1-15(10-22(30)31)9-21(29)23-19-12-18(26)13-27-24(19)28-20(23)7-2-3-8-32-14-16-5-4-6-17(25)11-16/h4-6,11-13,15,22,30-31H,2-3,7-10,14H2,1H3,(H,27,28)/t15-/m0/s1
• InChIKey: FGWJOVXUTWEGIB-HNNXBMFYSA-N
• XLogP: 5.32
• TPSA: 95.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.40
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5,5-dihydroxy-3-methylpentan-1-one?

The IUPAC name of (3R)-1-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5,5-dihydroxy-3-methylpentan-1-one (CID 168947195) is (3R)-1-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5,5-dihydroxy-3-methylpentan-1-one.

What is the SMILES notation for (3R)-1-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5,5-dihydroxy-3-methylpentan-1-one?

The canonical SMILES for (3R)-1-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5,5-dihydroxy-3-methylpentan-1-one is C[C@@H](CC(=O)c1c(CCCCOCc2cccc(Cl)c2)[nH]c2ncc(Cl)cc12)CC(O)O.

What is the InChIKey of (3R)-1-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5,5-dihydroxy-3-methylpentan-1-one?

The InChIKey is FGWJOVXUTWEGIB-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H28Cl2N2O4/c1-15(10-22(30)31)9-21(29)23-19-12-18(26)13-27-24(19)28-20(23)7-2-3-8-32-14-16-5-4-6-17(25)11-16/h4-6,11-13,15,22,30-31H,2-3,7-10,14H2,1H3,(H,27,28)/t15-/m0/s1.

What are the key properties of (3R)-1-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5,5-dihydroxy-3-methylpentan-1-one?

(3R)-1-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5,5-dihydroxy-3-methylpentan-1-one has a molecular weight of 479.40 g/mol, XLogP of 5.32, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5,5-dihydroxy-3-methylpentan-1-one is sourced from PubChem (CID 168947195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).