4-[3-[5-chloro-2-[(2'-oxospiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]indol-1-yl]propylsulfonyl]piperazine-1-carboxylic acid

C26H28ClN5O5S — CID 118915051

About 4-[3-[5-chloro-2-[(2'-oxospiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]indol-1-yl]propylsulfonyl]piperazine-1-carboxylic acid

4-[3-[5-chloro-2-[(2'-oxospiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]indol-1-yl]propylsulfonyl]piperazine-1-carboxylic acid (PubChem CID 118915051) has the molecular formula C26H28ClN5O5S and a molecular weight of 558.06 g/mol. Its IUPAC name is 4-[3-[5-chloro-2-[(2'-oxospiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]indol-1-yl]propylsulfonyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[5-chloro-2-[(2'-oxospiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]indol-1-yl]propylsulfonyl]piperazine-1-carboxylic acid
• PubChem CID: 118915051
• Molecular Formula: C26H28ClN5O5S
• Molecular Weight: 558.06 g/mol
• Exact Mass: 557.15
• IUPAC Name: 4-[3-[5-chloro-2-[(2'-oxospiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]indol-1-yl]propylsulfonyl]piperazine-1-carboxylic acid
• SMILES: O=C(O)N1CCN(S(=O)(=O)CCCn2c(CN3C(=O)C4(CC4)c4ccncc43)cc3cc(Cl)ccc32)CC1
• InChI: InChI=1S/C26H28ClN5O5S/c27-19-2-3-22-18(14-19)15-20(17-32-23-16-28-7-4-21(23)26(5-6-26)24(32)33)31(22)8-1-13-38(36,37)30-11-9-29(10-12-30)25(34)35/h2-4,7,14-16H,1,5-6,8-13,17H2,(H,34,35)
• InChIKey: QEBJXSLCYXLWOJ-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 116.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.06
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-chloro-2-[(2'-oxospiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]indol-1-yl]propylsulfonyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[3-[5-chloro-2-[(2'-oxospiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]indol-1-yl]propylsulfonyl]piperazine-1-carboxylic acid (CID 118915051) is 4-[3-[5-chloro-2-[(2'-oxospiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]indol-1-yl]propylsulfonyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[3-[5-chloro-2-[(2'-oxospiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]indol-1-yl]propylsulfonyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[3-[5-chloro-2-[(2'-oxospiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]indol-1-yl]propylsulfonyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(S(=O)(=O)CCCn2c(CN3C(=O)C4(CC4)c4ccncc43)cc3cc(Cl)ccc32)CC1.

What is the InChIKey of 4-[3-[5-chloro-2-[(2'-oxospiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]indol-1-yl]propylsulfonyl]piperazine-1-carboxylic acid?

The InChIKey is QEBJXSLCYXLWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O5S/c27-19-2-3-22-18(14-19)15-20(17-32-23-16-28-7-4-21(23)26(5-6-26)24(32)33)31(22)8-1-13-38(36,37)30-11-9-29(10-12-30)25(34)35/h2-4,7,14-16H,1,5-6,8-13,17H2,(H,34,35).

What are the key properties of 4-[3-[5-chloro-2-[(2'-oxospiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]indol-1-yl]propylsulfonyl]piperazine-1-carboxylic acid?

4-[3-[5-chloro-2-[(2'-oxospiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]indol-1-yl]propylsulfonyl]piperazine-1-carboxylic acid has a molecular weight of 558.06 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-chloro-2-[(2'-oxospiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]indol-1-yl]propylsulfonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 118915051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).