2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid

C₃₅H₃₁N₅O₃ — CID 153498777

About 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid

2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid (PubChem CID 153498777) has the molecular formula C₃₅H₃₁N₅O₃ and a molecular weight of 569.67 g/mol. Its IUPAC name is 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid
• PubChem CID: 153498777
• Molecular Formula: C₃₅H₃₁N₅O₃
• Molecular Weight: 569.67 g/mol
• Exact Mass: 569.24
• IUPAC Name: 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid
• SMILES: Cn1ccnc1-c1ccc(-c2cc3c(C(=O)O)cnc(N(Cc4ccccc4)Cc4ccccc4)c3[nH]2)c(OC2CC2)c1
• InChI: InChI=1S/C35H31N5O3/c1-39-17-16-36-33(39)25-12-15-27(31(18-25)43-26-13-14-26)30-19-28-29(35(41)42)20-37-34(32(28)38-30)40(21-23-8-4-2-5-9-23)22-24-10-6-3-7-11-24/h2-12,15-20,26,38H,13-14,21-22H2,1H3,(H,41,42)
• InChIKey: LDJUYHRXBISPBF-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 96.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.67
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid?

The IUPAC name of 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid (CID 153498777) is 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid.

What is the SMILES notation for 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid?

The canonical SMILES for 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid is Cn1ccnc1-c1ccc(-c2cc3c(C(=O)O)cnc(N(Cc4ccccc4)Cc4ccccc4)c3[nH]2)c(OC2CC2)c1.

What is the InChIKey of 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid?

The InChIKey is LDJUYHRXBISPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N5O3/c1-39-17-16-36-33(39)25-12-15-27(31(18-25)43-26-13-14-26)30-19-28-29(35(41)42)20-37-34(32(28)38-30)40(21-23-8-4-2-5-9-23)22-24-10-6-3-7-11-24/h2-12,15-20,26,38H,13-14,21-22H2,1H3,(H,41,42).

What are the key properties of 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid?

2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid has a molecular weight of 569.67 g/mol, XLogP of 7.08, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylic acid is sourced from PubChem (CID 153498777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153498777 — identifiers, structure, computed properties (public domain)

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