1-[4-[4-(4-isocyanophenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-5-yl]phenyl]propan-1-one

C28H26N4O — CID 161082616

About 1-[4-[4-(4-isocyanophenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-5-yl]phenyl]propan-1-one

1-[4-[4-(4-isocyanophenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-5-yl]phenyl]propan-1-one (PubChem CID 161082616) has the molecular formula C28H26N4O and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-[4-[4-(4-isocyanophenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-5-yl]phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-(4-isocyanophenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-5-yl]phenyl]propan-1-one
• PubChem CID: 161082616
• Molecular Formula: C28H26N4O
• Molecular Weight: 434.54 g/mol
• Exact Mass: 434.21
• IUPAC Name: 1-[4-[4-(4-isocyanophenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-5-yl]phenyl]propan-1-one
• SMILES: [C-]#[N+]c1ccc(-c2c(-c3ccc(C(=O)CC)cc3)ncc3c2ccn3C[C@@H]2CCNC2)cc1
• InChI: InChI=1S/C28H26N4O/c1-3-26(33)20-4-6-22(7-5-20)28-27(21-8-10-23(29-2)11-9-21)24-13-15-32(25(24)17-31-28)18-19-12-14-30-16-19/h4-11,13,15,17,19,30H,3,12,14,16,18H2,1H3/t19-/m1/s1
• InChIKey: UGCIWVPWZMNSCS-LJQANCHMSA-N
• XLogP: 6.12
• TPSA: 51.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.54
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-isocyanophenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-5-yl]phenyl]propan-1-one?

The IUPAC name of 1-[4-[4-(4-isocyanophenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-5-yl]phenyl]propan-1-one (CID 161082616) is 1-[4-[4-(4-isocyanophenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-5-yl]phenyl]propan-1-one.

What is the SMILES notation for 1-[4-[4-(4-isocyanophenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-5-yl]phenyl]propan-1-one?

The canonical SMILES for 1-[4-[4-(4-isocyanophenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-5-yl]phenyl]propan-1-one is [C-]#[N+]c1ccc(-c2c(-c3ccc(C(=O)CC)cc3)ncc3c2ccn3C[C@@H]2CCNC2)cc1.

What is the InChIKey of 1-[4-[4-(4-isocyanophenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-5-yl]phenyl]propan-1-one?

The InChIKey is UGCIWVPWZMNSCS-LJQANCHMSA-N. The full InChI is InChI=1S/C28H26N4O/c1-3-26(33)20-4-6-22(7-5-20)28-27(21-8-10-23(29-2)11-9-21)24-13-15-32(25(24)17-31-28)18-19-12-14-30-16-19/h4-11,13,15,17,19,30H,3,12,14,16,18H2,1H3/t19-/m1/s1.

What are the key properties of 1-[4-[4-(4-isocyanophenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-5-yl]phenyl]propan-1-one?

1-[4-[4-(4-isocyanophenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-5-yl]phenyl]propan-1-one has a molecular weight of 434.54 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(4-isocyanophenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-5-yl]phenyl]propan-1-one is sourced from PubChem (CID 161082616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).