2-[2-[4-(1-butan-2-ylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-4-chlorobenzoic acid

C25H30ClN3O3 — CID 91470079

About 2-[2-[4-(1-butan-2-ylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-4-chlorobenzoic acid

2-[2-[4-(1-butan-2-ylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-4-chlorobenzoic acid (PubChem CID 91470079) has the molecular formula C25H30ClN3O3 and a molecular weight of 455.99 g/mol. Its IUPAC name is 2-[2-[4-(1-butan-2-ylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-4-chlorobenzoic acid.

Molecular Properties

• Compound Name: 2-[2-[4-(1-butan-2-ylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-4-chlorobenzoic acid
• PubChem CID: 91470079
• Molecular Formula: C25H30ClN3O3
• Molecular Weight: 455.99 g/mol
• Exact Mass: 455.20
• IUPAC Name: 2-[2-[4-(1-butan-2-ylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-4-chlorobenzoic acid
• SMILES: CCC(C)n1cc(C2CCN(CCOc3cc(Cl)ccc3C(=O)O)CC2)c2ccncc21
• InChI: InChI=1S/C25H30ClN3O3/c1-3-17(2)29-16-22(20-6-9-27-15-23(20)29)18-7-10-28(11-8-18)12-13-32-24-14-19(26)4-5-21(24)25(30)31/h4-6,9,14-18H,3,7-8,10-13H2,1-2H3,(H,30,31)
• InChIKey: VEVRSMWBMMHYOH-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.99
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1-butan-2-ylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-4-chlorobenzoic acid?

The IUPAC name of 2-[2-[4-(1-butan-2-ylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-4-chlorobenzoic acid (CID 91470079) is 2-[2-[4-(1-butan-2-ylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-4-chlorobenzoic acid.

What is the SMILES notation for 2-[2-[4-(1-butan-2-ylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-4-chlorobenzoic acid?

The canonical SMILES for 2-[2-[4-(1-butan-2-ylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-4-chlorobenzoic acid is CCC(C)n1cc(C2CCN(CCOc3cc(Cl)ccc3C(=O)O)CC2)c2ccncc21.

What is the InChIKey of 2-[2-[4-(1-butan-2-ylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-4-chlorobenzoic acid?

The InChIKey is VEVRSMWBMMHYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O3/c1-3-17(2)29-16-22(20-6-9-27-15-23(20)29)18-7-10-28(11-8-18)12-13-32-24-14-19(26)4-5-21(24)25(30)31/h4-6,9,14-18H,3,7-8,10-13H2,1-2H3,(H,30,31).

What are the key properties of 2-[2-[4-(1-butan-2-ylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-4-chlorobenzoic acid?

2-[2-[4-(1-butan-2-ylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-4-chlorobenzoic acid has a molecular weight of 455.99 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(1-butan-2-ylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-4-chlorobenzoic acid is sourced from PubChem (CID 91470079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).