2-[5-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridine-6-carbaldehyde

C28H37N3O7S — CID 135386421

About 2-[5-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridine-6-carbaldehyde

2-[5-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridine-6-carbaldehyde (PubChem CID 135386421) has the molecular formula C28H37N3O7S and a molecular weight of 559.69 g/mol. Its IUPAC name is 2-[5-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridine-6-carbaldehyde.

Molecular Properties

• Compound Name: 2-[5-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridine-6-carbaldehyde
• PubChem CID: 135386421
• Molecular Formula: C28H37N3O7S
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.24
• IUPAC Name: 2-[5-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridine-6-carbaldehyde
• SMILES: CCCOc1ccc(S(=O)(=O)N2CCC([C@@H](O)CO)CC2)cc1C1=Nc2c(CCC)c(C=O)n(C)c(=O)c2C1
• InChI: InChI=1S/C28H37N3O7S/c1-4-6-20-24(16-32)30(3)28(35)22-15-23(29-27(20)22)21-14-19(7-8-26(21)38-13-5-2)39(36,37)31-11-9-18(10-12-31)25(34)17-33/h7-8,14,16,18,25,33-34H,4-6,9-13,15,17H2,1-3H3/t25-/m0/s1
• InChIKey: NRESBZLSBVBVFN-VWLOTQADSA-N
• XLogP: 2.37
• TPSA: 138.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridine-6-carbaldehyde?

The IUPAC name of 2-[5-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridine-6-carbaldehyde (CID 135386421) is 2-[5-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridine-6-carbaldehyde.

What is the SMILES notation for 2-[5-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridine-6-carbaldehyde?

The canonical SMILES for 2-[5-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridine-6-carbaldehyde is CCCOc1ccc(S(=O)(=O)N2CCC([C@@H](O)CO)CC2)cc1C1=Nc2c(CCC)c(C=O)n(C)c(=O)c2C1.

What is the InChIKey of 2-[5-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridine-6-carbaldehyde?

The InChIKey is NRESBZLSBVBVFN-VWLOTQADSA-N. The full InChI is InChI=1S/C28H37N3O7S/c1-4-6-20-24(16-32)30(3)28(35)22-15-23(29-27(20)22)21-14-19(7-8-26(21)38-13-5-2)39(36,37)31-11-9-18(10-12-31)25(34)17-33/h7-8,14,16,18,25,33-34H,4-6,9-13,15,17H2,1-3H3/t25-/m0/s1.

What are the key properties of 2-[5-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridine-6-carbaldehyde?

2-[5-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridine-6-carbaldehyde has a molecular weight of 559.69 g/mol, XLogP of 2.37, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-c]pyridine-6-carbaldehyde is sourced from PubChem (CID 135386421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).