[4-[2-(3,4-dihydroxyphenyl)ethyl]piperazin-1-yl]-[4-[[2,3-dimethyl-1-(3-piperazin-1-ylpropyl)indol-5-yl]methyl]phenyl]methanone

C37H47N5O3 — CID 144997415

About [4-[2-(3,4-dihydroxyphenyl)ethyl]piperazin-1-yl]-[4-[[2,3-dimethyl-1-(3-piperazin-1-ylpropyl)indol-5-yl]methyl]phenyl]methanone

[4-[2-(3,4-dihydroxyphenyl)ethyl]piperazin-1-yl]-[4-[[2,3-dimethyl-1-(3-piperazin-1-ylpropyl)indol-5-yl]methyl]phenyl]methanone (PubChem CID 144997415) has the molecular formula C37H47N5O3 and a molecular weight of 609.82 g/mol. Its IUPAC name is [4-[2-(3,4-dihydroxyphenyl)ethyl]piperazin-1-yl]-[4-[[2,3-dimethyl-1-(3-piperazin-1-ylpropyl)indol-5-yl]methyl]phenyl]methanone.

Molecular Properties

• Compound Name: [4-[2-(3,4-dihydroxyphenyl)ethyl]piperazin-1-yl]-[4-[[2,3-dimethyl-1-(3-piperazin-1-ylpropyl)indol-5-yl]methyl]phenyl]methanone
• PubChem CID: 144997415
• Molecular Formula: C37H47N5O3
• Molecular Weight: 609.82 g/mol
• Exact Mass: 609.37
• IUPAC Name: [4-[2-(3,4-dihydroxyphenyl)ethyl]piperazin-1-yl]-[4-[[2,3-dimethyl-1-(3-piperazin-1-ylpropyl)indol-5-yl]methyl]phenyl]methanone
• SMILES: Cc1c(C)n(CCCN2CCNCC2)c2ccc(Cc3ccc(C(=O)N4CCN(CCc5ccc(O)c(O)c5)CC4)cc3)cc12
• InChI: InChI=1S/C37H47N5O3/c1-27-28(2)42(16-3-15-39-18-13-38-14-19-39)34-10-6-31(25-33(27)34)24-29-4-8-32(9-5-29)37(45)41-22-20-40(21-23-41)17-12-30-7-11-35(43)36(44)26-30/h4-11,25-26,38,43-44H,3,12-24H2,1-2H3
• InChIKey: ZSYRZKYZDLSERP-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 84.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.82
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3,4-dihydroxyphenyl)ethyl]piperazin-1-yl]-[4-[[2,3-dimethyl-1-(3-piperazin-1-ylpropyl)indol-5-yl]methyl]phenyl]methanone?

The IUPAC name of [4-[2-(3,4-dihydroxyphenyl)ethyl]piperazin-1-yl]-[4-[[2,3-dimethyl-1-(3-piperazin-1-ylpropyl)indol-5-yl]methyl]phenyl]methanone (CID 144997415) is [4-[2-(3,4-dihydroxyphenyl)ethyl]piperazin-1-yl]-[4-[[2,3-dimethyl-1-(3-piperazin-1-ylpropyl)indol-5-yl]methyl]phenyl]methanone.

What is the SMILES notation for [4-[2-(3,4-dihydroxyphenyl)ethyl]piperazin-1-yl]-[4-[[2,3-dimethyl-1-(3-piperazin-1-ylpropyl)indol-5-yl]methyl]phenyl]methanone?

The canonical SMILES for [4-[2-(3,4-dihydroxyphenyl)ethyl]piperazin-1-yl]-[4-[[2,3-dimethyl-1-(3-piperazin-1-ylpropyl)indol-5-yl]methyl]phenyl]methanone is Cc1c(C)n(CCCN2CCNCC2)c2ccc(Cc3ccc(C(=O)N4CCN(CCc5ccc(O)c(O)c5)CC4)cc3)cc12.

What is the InChIKey of [4-[2-(3,4-dihydroxyphenyl)ethyl]piperazin-1-yl]-[4-[[2,3-dimethyl-1-(3-piperazin-1-ylpropyl)indol-5-yl]methyl]phenyl]methanone?

The InChIKey is ZSYRZKYZDLSERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N5O3/c1-27-28(2)42(16-3-15-39-18-13-38-14-19-39)34-10-6-31(25-33(27)34)24-29-4-8-32(9-5-29)37(45)41-22-20-40(21-23-41)17-12-30-7-11-35(43)36(44)26-30/h4-11,25-26,38,43-44H,3,12-24H2,1-2H3.

What are the key properties of [4-[2-(3,4-dihydroxyphenyl)ethyl]piperazin-1-yl]-[4-[[2,3-dimethyl-1-(3-piperazin-1-ylpropyl)indol-5-yl]methyl]phenyl]methanone?

[4-[2-(3,4-dihydroxyphenyl)ethyl]piperazin-1-yl]-[4-[[2,3-dimethyl-1-(3-piperazin-1-ylpropyl)indol-5-yl]methyl]phenyl]methanone has a molecular weight of 609.82 g/mol, XLogP of 4.56, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(3,4-dihydroxyphenyl)ethyl]piperazin-1-yl]-[4-[[2,3-dimethyl-1-(3-piperazin-1-ylpropyl)indol-5-yl]methyl]phenyl]methanone is sourced from PubChem (CID 144997415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).