2-[4-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl nitrate

C28H37N5O8S — CID 135385215

About 2-[4-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl nitrate

2-[4-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl nitrate (PubChem CID 135385215) has the molecular formula C28H37N5O8S and a molecular weight of 603.70 g/mol. Its IUPAC name is 2-[4-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl nitrate.

Molecular Properties

• Compound Name: 2-[4-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl nitrate
• PubChem CID: 135385215
• Molecular Formula: C28H37N5O8S
• Molecular Weight: 603.70 g/mol
• Exact Mass: 603.24
• IUPAC Name: 2-[4-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl nitrate
• SMILES: CCCOc1ccc(S(=O)(=O)N2CCN(CCO[N+](=O)[O-])CC2)cc1C1=Nc2c(CCC)c(C=O)n(CC)c(=O)c2C1
• InChI: InChI=1S/C28H37N5O8S/c1-4-7-21-25(19-34)32(6-3)28(35)23-18-24(29-27(21)23)22-17-20(8-9-26(22)40-15-5-2)42(38,39)31-12-10-30(11-13-31)14-16-41-33(36)37/h8-9,17,19H,4-7,10-16,18H2,1-3H3
• InChIKey: RWAYRYKHZMXMRW-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 153.65 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.70
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl nitrate?

The IUPAC name of 2-[4-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl nitrate (CID 135385215) is 2-[4-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl nitrate.

What is the SMILES notation for 2-[4-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl nitrate?

The canonical SMILES for 2-[4-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl nitrate is CCCOc1ccc(S(=O)(=O)N2CCN(CCO[N+](=O)[O-])CC2)cc1C1=Nc2c(CCC)c(C=O)n(CC)c(=O)c2C1.

What is the InChIKey of 2-[4-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl nitrate?

The InChIKey is RWAYRYKHZMXMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O8S/c1-4-7-21-25(19-34)32(6-3)28(35)23-18-24(29-27(21)23)22-17-20(8-9-26(22)40-15-5-2)42(38,39)31-12-10-30(11-13-31)14-16-41-33(36)37/h8-9,17,19H,4-7,10-16,18H2,1-3H3.

What are the key properties of 2-[4-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl nitrate?

2-[4-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl nitrate has a molecular weight of 603.70 g/mol, XLogP of 2.61, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl nitrate is sourced from PubChem (CID 135385215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).