2,4-di(propan-2-yl)-6-[2-[3-(N-pyridin-2-ylanilino)phenyl]pyrido[2,3-b]indol-9-yl]phenol

C40H36N4O — CID 154590089

About 2,4-di(propan-2-yl)-6-[2-[3-(N-pyridin-2-ylanilino)phenyl]pyrido[2,3-b]indol-9-yl]phenol

2,4-di(propan-2-yl)-6-[2-[3-(N-pyridin-2-ylanilino)phenyl]pyrido[2,3-b]indol-9-yl]phenol (PubChem CID 154590089) has the molecular formula C40H36N4O and a molecular weight of 588.76 g/mol. Its IUPAC name is 2,4-di(propan-2-yl)-6-[2-[3-(N-pyridin-2-ylanilino)phenyl]pyrido[2,3-b]indol-9-yl]phenol.

Molecular Properties

• Compound Name: 2,4-di(propan-2-yl)-6-[2-[3-(N-pyridin-2-ylanilino)phenyl]pyrido[2,3-b]indol-9-yl]phenol
• PubChem CID: 154590089
• Molecular Formula: C40H36N4O
• Molecular Weight: 588.76 g/mol
• Exact Mass: 588.29
• IUPAC Name: 2,4-di(propan-2-yl)-6-[2-[3-(N-pyridin-2-ylanilino)phenyl]pyrido[2,3-b]indol-9-yl]phenol
• SMILES: CC(C)c1cc(C(C)C)c(O)c(-n2c3ccccc3c3ccc(-c4cccc(N(c5ccccc5)c5ccccn5)c4)nc32)c1
• InChI: InChI=1S/C40H36N4O/c1-26(2)29-24-34(27(3)4)39(45)37(25-29)44-36-18-9-8-17-32(36)33-20-21-35(42-40(33)44)28-13-12-16-31(23-28)43(30-14-6-5-7-15-30)38-19-10-11-22-41-38/h5-27,45H,1-4H3
• InChIKey: ZSPCTCSREVANTQ-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 54.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.76
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,4-di(propan-2-yl)-6-[2-[3-(N-pyridin-2-ylanilino)phenyl]pyrido[2,3-b]indol-9-yl]phenol?

The IUPAC name of 2,4-di(propan-2-yl)-6-[2-[3-(N-pyridin-2-ylanilino)phenyl]pyrido[2,3-b]indol-9-yl]phenol (CID 154590089) is 2,4-di(propan-2-yl)-6-[2-[3-(N-pyridin-2-ylanilino)phenyl]pyrido[2,3-b]indol-9-yl]phenol.

What is the SMILES notation for 2,4-di(propan-2-yl)-6-[2-[3-(N-pyridin-2-ylanilino)phenyl]pyrido[2,3-b]indol-9-yl]phenol?

The canonical SMILES for 2,4-di(propan-2-yl)-6-[2-[3-(N-pyridin-2-ylanilino)phenyl]pyrido[2,3-b]indol-9-yl]phenol is CC(C)c1cc(C(C)C)c(O)c(-n2c3ccccc3c3ccc(-c4cccc(N(c5ccccc5)c5ccccn5)c4)nc32)c1.

What is the InChIKey of 2,4-di(propan-2-yl)-6-[2-[3-(N-pyridin-2-ylanilino)phenyl]pyrido[2,3-b]indol-9-yl]phenol?

The InChIKey is ZSPCTCSREVANTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N4O/c1-26(2)29-24-34(27(3)4)39(45)37(25-29)44-36-18-9-8-17-32(36)33-20-21-35(42-40(33)44)28-13-12-16-31(23-28)43(30-14-6-5-7-15-30)38-19-10-11-22-41-38/h5-27,45H,1-4H3.

What are the key properties of 2,4-di(propan-2-yl)-6-[2-[3-(N-pyridin-2-ylanilino)phenyl]pyrido[2,3-b]indol-9-yl]phenol?

2,4-di(propan-2-yl)-6-[2-[3-(N-pyridin-2-ylanilino)phenyl]pyrido[2,3-b]indol-9-yl]phenol has a molecular weight of 588.76 g/mol, XLogP of 10.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-di(propan-2-yl)-6-[2-[3-(N-pyridin-2-ylanilino)phenyl]pyrido[2,3-b]indol-9-yl]phenol is sourced from PubChem (CID 154590089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).