2-[4-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]phenyl]propan-2-ol

C29H30N4O — CID 153493393

About 2-[4-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]phenyl]propan-2-ol

2-[4-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]phenyl]propan-2-ol (PubChem CID 153493393) has the molecular formula C29H30N4O and a molecular weight of 450.59 g/mol. Its IUPAC name is 2-[4-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]phenyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[4-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]phenyl]propan-2-ol
• PubChem CID: 153493393
• Molecular Formula: C29H30N4O
• Molecular Weight: 450.59 g/mol
• Exact Mass: 450.24
• IUPAC Name: 2-[4-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]phenyl]propan-2-ol
• SMILES: [C-]#[N+]c1ccc(-c2c(-c3ccc(C(C)(C)O)cc3)ncc3c2ccn3CC2CCNCC2)cc1
• InChI: InChI=1S/C29H30N4O/c1-29(2,34)23-8-4-22(5-9-23)28-27(21-6-10-24(30-3)11-7-21)25-14-17-33(26(25)18-32-28)19-20-12-15-31-16-13-20/h4-11,14,17-18,20,31,34H,12-13,15-16,19H2,1-2H3
• InChIKey: AEIBKZPCSLJARY-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 54.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.59
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
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 2-[4-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]phenyl]propan-2-ol?

The IUPAC name of 2-[4-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]phenyl]propan-2-ol (CID 153493393) is 2-[4-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]phenyl]propan-2-ol.

What is the SMILES notation for 2-[4-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]phenyl]propan-2-ol?

The canonical SMILES for 2-[4-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]phenyl]propan-2-ol is [C-]#[N+]c1ccc(-c2c(-c3ccc(C(C)(C)O)cc3)ncc3c2ccn3CC2CCNCC2)cc1.

What is the InChIKey of 2-[4-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]phenyl]propan-2-ol?

The InChIKey is AEIBKZPCSLJARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O/c1-29(2,34)23-8-4-22(5-9-23)28-27(21-6-10-24(30-3)11-7-21)25-14-17-33(26(25)18-32-28)19-20-12-15-31-16-13-20/h4-11,14,17-18,20,31,34H,12-13,15-16,19H2,1-2H3.

What are the key properties of 2-[4-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]phenyl]propan-2-ol?

2-[4-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]phenyl]propan-2-ol has a molecular weight of 450.59 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]phenyl]propan-2-ol is sourced from PubChem (CID 153493393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).