3-(3-bromo-4-methylphenyl)imino-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one

C27H27BrN4O2 — CID 5295540

IUPAC3-(3-bromo-4-methylphenyl)imino-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one
SMILESCOc1ccc(N2CCN(CN3C(=O)/C(=N\c4ccc(C)c(Br)c4)c4ccccc43)CC2)cc1
InChIInChI=1S/C27H27BrN4O2/c1-19-7-8-20(17-24(19)28)29-26-23-5-3-4-6-25(23)32(27(26)33)18-30-13-15-31(16-14-30)21-9-11-22(34-2)12-10-21/h3-12,17H,13-16,18H2,1-2H3/b29-26-
InChIKeyKJAXTXYLEZTFJK-WCTVFOPTSA-N
MW519.44 g/mol
LogP5.01
Rot. Bonds5

About 3-(3-bromo-4-methylphenyl)imino-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one

3-(3-bromo-4-methylphenyl)imino-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one (PubChem CID 5295540) has the molecular formula C27H27BrN4O2 and a molecular weight of 519.44 g/mol. Its IUPAC name is 3-(3-bromo-4-methylphenyl)imino-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one.

Molecular Properties

Compound Name3-(3-bromo-4-methylphenyl)imino-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one
PubChem CID5295540
Molecular FormulaC27H27BrN4O2
Molecular Weight519.44 g/mol
Exact Mass518.13
IUPAC Name3-(3-bromo-4-methylphenyl)imino-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one
SMILESCOc1ccc(N2CCN(CN3C(=O)/C(=N\c4ccc(C)c(Br)c4)c4ccccc43)CC2)cc1
InChIInChI=1S/C27H27BrN4O2/c1-19-7-8-20(17-24(19)28)29-26-23-5-3-4-6-25(23)32(27(26)33)18-30-13-15-31(16-14-30)21-9-11-22(34-2)12-10-21/h3-12,17H,13-16,18H2,1-2H3/b29-26-
InChIKeyKJAXTXYLEZTFJK-WCTVFOPTSA-N
XLogP5.01
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.44
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methylphenyl)imino-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one?
The IUPAC name of 3-(3-bromo-4-methylphenyl)imino-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one (CID 5295540) is 3-(3-bromo-4-methylphenyl)imino-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one.
What is the SMILES notation for 3-(3-bromo-4-methylphenyl)imino-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one?
The canonical SMILES for 3-(3-bromo-4-methylphenyl)imino-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one is COc1ccc(N2CCN(CN3C(=O)/C(=N\c4ccc(C)c(Br)c4)c4ccccc43)CC2)cc1.
What is the InChIKey of 3-(3-bromo-4-methylphenyl)imino-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one?
The InChIKey is KJAXTXYLEZTFJK-WCTVFOPTSA-N. The full InChI is InChI=1S/C27H27BrN4O2/c1-19-7-8-20(17-24(19)28)29-26-23-5-3-4-6-25(23)32(27(26)33)18-30-13-15-31(16-14-30)21-9-11-22(34-2)12-10-21/h3-12,17H,13-16,18H2,1-2H3/b29-26-.
What are the key properties of 3-(3-bromo-4-methylphenyl)imino-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one?
3-(3-bromo-4-methylphenyl)imino-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one has a molecular weight of 519.44 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methylphenyl)imino-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one is sourced from PubChem (CID 5295540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).