5-bromo-3-(4-pentoxyphenyl)imino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one

C30H33BrN4O2 — CID 4159546

IUPAC5-bromo-3-(4-pentoxyphenyl)imino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
SMILESCCCCCOc1ccc(/N=C2\C(=O)N(CN3CCN(c4ccccc4)CC3)c3ccc(Br)cc32)cc1
InChIInChI=1S/C30H33BrN4O2/c1-2-3-7-20-37-26-13-11-24(12-14-26)32-29-27-21-23(31)10-15-28(27)35(30(29)36)22-33-16-18-34(19-17-33)25-8-5-4-6-9-25/h4-6,8-15,21H,2-3,7,16-20,22H2,1H3/b32-29-
InChIKeyDUGWZFSFBSRHGT-OVXWJCGASA-N
MW561.52 g/mol
LogP6.27
Rot. Bonds9

About 5-bromo-3-(4-pentoxyphenyl)imino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one

5-bromo-3-(4-pentoxyphenyl)imino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one (PubChem CID 4159546) has the molecular formula C30H33BrN4O2 and a molecular weight of 561.52 g/mol. Its IUPAC name is 5-bromo-3-(4-pentoxyphenyl)imino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one.

Molecular Properties

Compound Name5-bromo-3-(4-pentoxyphenyl)imino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
PubChem CID4159546
Molecular FormulaC30H33BrN4O2
Molecular Weight561.52 g/mol
Exact Mass560.18
IUPAC Name5-bromo-3-(4-pentoxyphenyl)imino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
SMILESCCCCCOc1ccc(/N=C2\C(=O)N(CN3CCN(c4ccccc4)CC3)c3ccc(Br)cc32)cc1
InChIInChI=1S/C30H33BrN4O2/c1-2-3-7-20-37-26-13-11-24(12-14-26)32-29-27-21-23(31)10-15-28(27)35(30(29)36)22-33-16-18-34(19-17-33)25-8-5-4-6-9-25/h4-6,8-15,21H,2-3,7,16-20,22H2,1H3/b32-29-
InChIKeyDUGWZFSFBSRHGT-OVXWJCGASA-N
XLogP6.27
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.52
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(4-pentoxyphenyl)imino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one?
The IUPAC name of 5-bromo-3-(4-pentoxyphenyl)imino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one (CID 4159546) is 5-bromo-3-(4-pentoxyphenyl)imino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one.
What is the SMILES notation for 5-bromo-3-(4-pentoxyphenyl)imino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one?
The canonical SMILES for 5-bromo-3-(4-pentoxyphenyl)imino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one is CCCCCOc1ccc(/N=C2\C(=O)N(CN3CCN(c4ccccc4)CC3)c3ccc(Br)cc32)cc1.
What is the InChIKey of 5-bromo-3-(4-pentoxyphenyl)imino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one?
The InChIKey is DUGWZFSFBSRHGT-OVXWJCGASA-N. The full InChI is InChI=1S/C30H33BrN4O2/c1-2-3-7-20-37-26-13-11-24(12-14-26)32-29-27-21-23(31)10-15-28(27)35(30(29)36)22-33-16-18-34(19-17-33)25-8-5-4-6-9-25/h4-6,8-15,21H,2-3,7,16-20,22H2,1H3/b32-29-.
What are the key properties of 5-bromo-3-(4-pentoxyphenyl)imino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one?
5-bromo-3-(4-pentoxyphenyl)imino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one has a molecular weight of 561.52 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(4-pentoxyphenyl)imino-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one is sourced from PubChem (CID 4159546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).