2-[2-[3-[2-[4-(4-tert-butylphenyl)-2-pyridinyl]propan-2-yl]phenyl]pyrido[2,3-b]indol-9-yl]phenol

C41H37N3O — CID 154589990

About 2-[2-[3-[2-[4-(4-tert-butylphenyl)-2-pyridinyl]propan-2-yl]phenyl]pyrido[2,3-b]indol-9-yl]phenol

2-[2-[3-[2-[4-(4-tert-butylphenyl)-2-pyridinyl]propan-2-yl]phenyl]pyrido[2,3-b]indol-9-yl]phenol (PubChem CID 154589990) has the molecular formula C41H37N3O and a molecular weight of 587.77 g/mol. Its IUPAC name is 2-[2-[3-[2-[4-(4-tert-butylphenyl)-2-pyridinyl]propan-2-yl]phenyl]pyrido[2,3-b]indol-9-yl]phenol.

Molecular Properties

• Compound Name: 2-[2-[3-[2-[4-(4-tert-butylphenyl)-2-pyridinyl]propan-2-yl]phenyl]pyrido[2,3-b]indol-9-yl]phenol
• PubChem CID: 154589990
• Molecular Formula: C41H37N3O
• Molecular Weight: 587.77 g/mol
• Exact Mass: 587.29
• IUPAC Name: 2-[2-[3-[2-[4-(4-tert-butylphenyl)-2-pyridinyl]propan-2-yl]phenyl]pyrido[2,3-b]indol-9-yl]phenol
• SMILES: CC(C)(C)c1ccc(-c2ccnc(C(C)(C)c3cccc(-c4ccc5c6ccccc6n(-c6ccccc6O)c5n4)c3)c2)cc1
• InChI: InChI=1S/C41H37N3O/c1-40(2,3)30-19-17-27(18-20-30)28-23-24-42-38(26-28)41(4,5)31-12-10-11-29(25-31)34-22-21-33-32-13-6-7-14-35(32)44(39(33)43-34)36-15-8-9-16-37(36)45/h6-26,45H,1-5H3
• InChIKey: OPWFVDZMUFVUCT-UHFFFAOYSA-N
• XLogP: 10.24
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.77
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-[4-(4-tert-butylphenyl)-2-pyridinyl]propan-2-yl]phenyl]pyrido[2,3-b]indol-9-yl]phenol?

The IUPAC name of 2-[2-[3-[2-[4-(4-tert-butylphenyl)-2-pyridinyl]propan-2-yl]phenyl]pyrido[2,3-b]indol-9-yl]phenol (CID 154589990) is 2-[2-[3-[2-[4-(4-tert-butylphenyl)-2-pyridinyl]propan-2-yl]phenyl]pyrido[2,3-b]indol-9-yl]phenol.

What is the SMILES notation for 2-[2-[3-[2-[4-(4-tert-butylphenyl)-2-pyridinyl]propan-2-yl]phenyl]pyrido[2,3-b]indol-9-yl]phenol?

The canonical SMILES for 2-[2-[3-[2-[4-(4-tert-butylphenyl)-2-pyridinyl]propan-2-yl]phenyl]pyrido[2,3-b]indol-9-yl]phenol is CC(C)(C)c1ccc(-c2ccnc(C(C)(C)c3cccc(-c4ccc5c6ccccc6n(-c6ccccc6O)c5n4)c3)c2)cc1.

What is the InChIKey of 2-[2-[3-[2-[4-(4-tert-butylphenyl)-2-pyridinyl]propan-2-yl]phenyl]pyrido[2,3-b]indol-9-yl]phenol?

The InChIKey is OPWFVDZMUFVUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37N3O/c1-40(2,3)30-19-17-27(18-20-30)28-23-24-42-38(26-28)41(4,5)31-12-10-11-29(25-31)34-22-21-33-32-13-6-7-14-35(32)44(39(33)43-34)36-15-8-9-16-37(36)45/h6-26,45H,1-5H3.

What are the key properties of 2-[2-[3-[2-[4-(4-tert-butylphenyl)-2-pyridinyl]propan-2-yl]phenyl]pyrido[2,3-b]indol-9-yl]phenol?

2-[2-[3-[2-[4-(4-tert-butylphenyl)-2-pyridinyl]propan-2-yl]phenyl]pyrido[2,3-b]indol-9-yl]phenol has a molecular weight of 587.77 g/mol, XLogP of 10.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-[4-(4-tert-butylphenyl)-2-pyridinyl]propan-2-yl]phenyl]pyrido[2,3-b]indol-9-yl]phenol is sourced from PubChem (CID 154589990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).