(2,4-difluorophenyl)-[4-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methyl]piperazin-1-yl]methanone

C30H30F2N4O2 — CID 155670956

About (2,4-difluorophenyl)-[4-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methyl]piperazin-1-yl]methanone

(2,4-difluorophenyl)-[4-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 155670956) has the molecular formula C30H30F2N4O2 and a molecular weight of 516.59 g/mol. Its IUPAC name is (2,4-difluorophenyl)-[4-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (2,4-difluorophenyl)-[4-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methyl]piperazin-1-yl]methanone
• PubChem CID: 155670956
• Molecular Formula: C30H30F2N4O2
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.23
• IUPAC Name: (2,4-difluorophenyl)-[4-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methyl]piperazin-1-yl]methanone
• SMILES: COc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1CN1CCN(C(=O)c2ccc(F)cc2F)CC1
• InChI: InChI=1S/C30H30F2N4O2/c1-38-27-9-6-19(28-29-23(10-11-33-28)22-4-2-3-5-26(22)34-29)16-20(27)18-35-12-14-36(15-13-35)30(37)24-8-7-21(31)17-25(24)32/h2-9,16-17,28,33-34H,10-15,18H2,1H3
• InChIKey: GRUGSZCDBMMUNN-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 60.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)-[4-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methyl]piperazin-1-yl]methanone?

The IUPAC name of (2,4-difluorophenyl)-[4-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methyl]piperazin-1-yl]methanone (CID 155670956) is (2,4-difluorophenyl)-[4-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methyl]piperazin-1-yl]methanone.

What is the SMILES notation for (2,4-difluorophenyl)-[4-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methyl]piperazin-1-yl]methanone?

The canonical SMILES for (2,4-difluorophenyl)-[4-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methyl]piperazin-1-yl]methanone is COc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1CN1CCN(C(=O)c2ccc(F)cc2F)CC1.

What is the InChIKey of (2,4-difluorophenyl)-[4-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methyl]piperazin-1-yl]methanone?

The InChIKey is GRUGSZCDBMMUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N4O2/c1-38-27-9-6-19(28-29-23(10-11-33-28)22-4-2-3-5-26(22)34-29)16-20(27)18-35-12-14-36(15-13-35)30(37)24-8-7-21(31)17-25(24)32/h2-9,16-17,28,33-34H,10-15,18H2,1H3.

What are the key properties of (2,4-difluorophenyl)-[4-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methyl]piperazin-1-yl]methanone?

(2,4-difluorophenyl)-[4-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 516.59 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-difluorophenyl)-[4-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 155670956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).