4-[(4aS,9bS)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-phenylbutan-1-ol

C27H30N2O — CID 70572745

About 4-[(4aS,9bS)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-phenylbutan-1-ol

4-[(4aS,9bS)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-phenylbutan-1-ol (PubChem CID 70572745) has the molecular formula C27H30N2O and a molecular weight of 398.55 g/mol. Its IUPAC name is 4-[(4aS,9bS)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-phenylbutan-1-ol.

Molecular Properties

• Compound Name: 4-[(4aS,9bS)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-phenylbutan-1-ol
• PubChem CID: 70572745
• Molecular Formula: C27H30N2O
• Molecular Weight: 398.55 g/mol
• Exact Mass: 398.24
• IUPAC Name: 4-[(4aS,9bS)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-phenylbutan-1-ol
• SMILES: OC(CCCN1CC[C@H]2[C@H](C1)c1ccccc1N2c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H30N2O/c30-27(21-10-3-1-4-11-21)16-9-18-28-19-17-26-24(20-28)23-14-7-8-15-25(23)29(26)22-12-5-2-6-13-22/h1-8,10-15,24,26-27,30H,9,16-20H2/t24-,26+,27?/m1/s1
• InChIKey: KULNCTNPNBVWBO-MFHGLKJTSA-N
• XLogP: 5.51
• TPSA: 26.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.55
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,9bS)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-phenylbutan-1-ol?

The IUPAC name of 4-[(4aS,9bS)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-phenylbutan-1-ol (CID 70572745) is 4-[(4aS,9bS)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-phenylbutan-1-ol.

What is the SMILES notation for 4-[(4aS,9bS)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-phenylbutan-1-ol?

The canonical SMILES for 4-[(4aS,9bS)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-phenylbutan-1-ol is OC(CCCN1CC[C@H]2[C@H](C1)c1ccccc1N2c1ccccc1)c1ccccc1.

What is the InChIKey of 4-[(4aS,9bS)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-phenylbutan-1-ol?

The InChIKey is KULNCTNPNBVWBO-MFHGLKJTSA-N. The full InChI is InChI=1S/C27H30N2O/c30-27(21-10-3-1-4-11-21)16-9-18-28-19-17-26-24(20-28)23-14-7-8-15-25(23)29(26)22-12-5-2-6-13-22/h1-8,10-15,24,26-27,30H,9,16-20H2/t24-,26+,27?/m1/s1.

What are the key properties of 4-[(4aS,9bS)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-phenylbutan-1-ol?

4-[(4aS,9bS)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-phenylbutan-1-ol has a molecular weight of 398.55 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4aS,9bS)-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-phenylbutan-1-ol is sourced from PubChem (CID 70572745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).