(3S)-1-[2-[4-[(3-chlorophenyl)methoxy]butyl]-5-cyano-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]piperidine-3-carboxylic acid

C27H29ClN4O4 — CID 168947299

About (3S)-1-[2-[4-[(3-chlorophenyl)methoxy]butyl]-5-cyano-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]piperidine-3-carboxylic acid

(3S)-1-[2-[4-[(3-chlorophenyl)methoxy]butyl]-5-cyano-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]piperidine-3-carboxylic acid (PubChem CID 168947299) has the molecular formula C27H29ClN4O4 and a molecular weight of 509.01 g/mol. Its IUPAC name is (3S)-1-[2-[4-[(3-chlorophenyl)methoxy]butyl]-5-cyano-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[2-[4-[(3-chlorophenyl)methoxy]butyl]-5-cyano-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]piperidine-3-carboxylic acid
• PubChem CID: 168947299
• Molecular Formula: C27H29ClN4O4
• Molecular Weight: 509.01 g/mol
• Exact Mass: 508.19
• IUPAC Name: (3S)-1-[2-[4-[(3-chlorophenyl)methoxy]butyl]-5-cyano-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]piperidine-3-carboxylic acid
• SMILES: Cn1c(CCCCOCc2cccc(Cl)c2)c(C(=O)N2CCC[C@H](C(=O)O)C2)c2cc(C#N)cnc21
• InChI: InChI=1S/C27H29ClN4O4/c1-31-23(9-2-3-11-36-17-18-6-4-8-21(28)12-18)24(22-13-19(14-29)15-30-25(22)31)26(33)32-10-5-7-20(16-32)27(34)35/h4,6,8,12-13,15,20H,2-3,5,7,9-11,16-17H2,1H3,(H,34,35)/t20-/m0/s1
• InChIKey: PSLUCQZZBYJCKY-FQEVSTJZSA-N
• XLogP: 4.57
• TPSA: 108.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.01
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[4-[(3-chlorophenyl)methoxy]butyl]-5-cyano-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]piperidine-3-carboxylic acid?

The IUPAC name of (3S)-1-[2-[4-[(3-chlorophenyl)methoxy]butyl]-5-cyano-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]piperidine-3-carboxylic acid (CID 168947299) is (3S)-1-[2-[4-[(3-chlorophenyl)methoxy]butyl]-5-cyano-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3S)-1-[2-[4-[(3-chlorophenyl)methoxy]butyl]-5-cyano-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3S)-1-[2-[4-[(3-chlorophenyl)methoxy]butyl]-5-cyano-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]piperidine-3-carboxylic acid is Cn1c(CCCCOCc2cccc(Cl)c2)c(C(=O)N2CCC[C@H](C(=O)O)C2)c2cc(C#N)cnc21.

What is the InChIKey of (3S)-1-[2-[4-[(3-chlorophenyl)methoxy]butyl]-5-cyano-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]piperidine-3-carboxylic acid?

The InChIKey is PSLUCQZZBYJCKY-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H29ClN4O4/c1-31-23(9-2-3-11-36-17-18-6-4-8-21(28)12-18)24(22-13-19(14-29)15-30-25(22)31)26(33)32-10-5-7-20(16-32)27(34)35/h4,6,8,12-13,15,20H,2-3,5,7,9-11,16-17H2,1H3,(H,34,35)/t20-/m0/s1.

What are the key properties of (3S)-1-[2-[4-[(3-chlorophenyl)methoxy]butyl]-5-cyano-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]piperidine-3-carboxylic acid?

(3S)-1-[2-[4-[(3-chlorophenyl)methoxy]butyl]-5-cyano-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 509.01 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[2-[4-[(3-chlorophenyl)methoxy]butyl]-5-cyano-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 168947299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).