2-(4-bromophenyl)-N-(2-hydroxy-5-methyl-1-pentylindol-3-yl)iminoquinoline-4-carboxamide

C30H27BrN4O2 — CID 4502820

IUPAC2-(4-bromophenyl)-N-(2-hydroxy-5-methyl-1-pentylindol-3-yl)iminoquinoline-4-carboxamide
SMILESCCCCCn1c(O)c(/N=N/C(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)c2cc(C)ccc21
InChIInChI=1S/C30H27BrN4O2/c1-3-4-7-16-35-27-15-10-19(2)17-24(27)28(30(35)37)33-34-29(36)23-18-26(20-11-13-21(31)14-12-20)32-25-9-6-5-8-22(23)25/h5-6,8-15,17-18,37H,3-4,7,16H2,1-2H3/b34-33+
InChIKeyZTKOHNBLMQMPOJ-JEIPZWNWSA-N
MW555.48 g/mol
LogP8.75
Rot. Bonds7

About 2-(4-bromophenyl)-N-(2-hydroxy-5-methyl-1-pentylindol-3-yl)iminoquinoline-4-carboxamide

2-(4-bromophenyl)-N-(2-hydroxy-5-methyl-1-pentylindol-3-yl)iminoquinoline-4-carboxamide (PubChem CID 4502820) has the molecular formula C30H27BrN4O2 and a molecular weight of 555.48 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-(2-hydroxy-5-methyl-1-pentylindol-3-yl)iminoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-(2-hydroxy-5-methyl-1-pentylindol-3-yl)iminoquinoline-4-carboxamide
PubChem CID4502820
Molecular FormulaC30H27BrN4O2
Molecular Weight555.48 g/mol
Exact Mass554.13
IUPAC Name2-(4-bromophenyl)-N-(2-hydroxy-5-methyl-1-pentylindol-3-yl)iminoquinoline-4-carboxamide
SMILESCCCCCn1c(O)c(/N=N/C(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)c2cc(C)ccc21
InChIInChI=1S/C30H27BrN4O2/c1-3-4-7-16-35-27-15-10-19(2)17-24(27)28(30(35)37)33-34-29(36)23-18-26(20-11-13-21(31)14-12-20)32-25-9-6-5-8-22(23)25/h5-6,8-15,17-18,37H,3-4,7,16H2,1-2H3/b34-33+
InChIKeyZTKOHNBLMQMPOJ-JEIPZWNWSA-N
XLogP8.75
TPSA79.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.48
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-(2-hydroxy-5-methyl-1-pentylindol-3-yl)iminoquinoline-4-carboxamide?
The IUPAC name of 2-(4-bromophenyl)-N-(2-hydroxy-5-methyl-1-pentylindol-3-yl)iminoquinoline-4-carboxamide (CID 4502820) is 2-(4-bromophenyl)-N-(2-hydroxy-5-methyl-1-pentylindol-3-yl)iminoquinoline-4-carboxamide.
What is the SMILES notation for 2-(4-bromophenyl)-N-(2-hydroxy-5-methyl-1-pentylindol-3-yl)iminoquinoline-4-carboxamide?
The canonical SMILES for 2-(4-bromophenyl)-N-(2-hydroxy-5-methyl-1-pentylindol-3-yl)iminoquinoline-4-carboxamide is CCCCCn1c(O)c(/N=N/C(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)c2cc(C)ccc21.
What is the InChIKey of 2-(4-bromophenyl)-N-(2-hydroxy-5-methyl-1-pentylindol-3-yl)iminoquinoline-4-carboxamide?
The InChIKey is ZTKOHNBLMQMPOJ-JEIPZWNWSA-N. The full InChI is InChI=1S/C30H27BrN4O2/c1-3-4-7-16-35-27-15-10-19(2)17-24(27)28(30(35)37)33-34-29(36)23-18-26(20-11-13-21(31)14-12-20)32-25-9-6-5-8-22(23)25/h5-6,8-15,17-18,37H,3-4,7,16H2,1-2H3/b34-33+.
What are the key properties of 2-(4-bromophenyl)-N-(2-hydroxy-5-methyl-1-pentylindol-3-yl)iminoquinoline-4-carboxamide?
2-(4-bromophenyl)-N-(2-hydroxy-5-methyl-1-pentylindol-3-yl)iminoquinoline-4-carboxamide has a molecular weight of 555.48 g/mol, XLogP of 8.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-(2-hydroxy-5-methyl-1-pentylindol-3-yl)iminoquinoline-4-carboxamide is sourced from PubChem (CID 4502820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).