2-bromo-N-[6-[(2-hydroxy-5-methyl-1-pentylindol-3-yl)diazenyl]-6-oxohexyl]benzamide

C27H33BrN4O3 — CID 4502815

IUPAC2-bromo-N-[6-[(2-hydroxy-5-methyl-1-pentylindol-3-yl)diazenyl]-6-oxohexyl]benzamide
SMILESCCCCCn1c(O)c(/N=N/C(=O)CCCCCNC(=O)c2ccccc2Br)c2cc(C)ccc21
InChIInChI=1S/C27H33BrN4O3/c1-3-4-10-17-32-23-15-14-19(2)18-21(23)25(27(32)35)31-30-24(33)13-6-5-9-16-29-26(34)20-11-7-8-12-22(20)28/h7-8,11-12,14-15,18,35H,3-6,9-10,13,16-17H2,1-2H3,(H,29,34)/b31-30+
InChIKeyQSNSBOOBHSPHQZ-NVQSTNCTSA-N
MW541.49 g/mol
LogP7.21
Rot. Bonds12

About 2-bromo-N-[6-[(2-hydroxy-5-methyl-1-pentylindol-3-yl)diazenyl]-6-oxohexyl]benzamide

2-bromo-N-[6-[(2-hydroxy-5-methyl-1-pentylindol-3-yl)diazenyl]-6-oxohexyl]benzamide (PubChem CID 4502815) has the molecular formula C27H33BrN4O3 and a molecular weight of 541.49 g/mol. Its IUPAC name is 2-bromo-N-[6-[(2-hydroxy-5-methyl-1-pentylindol-3-yl)diazenyl]-6-oxohexyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[6-[(2-hydroxy-5-methyl-1-pentylindol-3-yl)diazenyl]-6-oxohexyl]benzamide
PubChem CID4502815
Molecular FormulaC27H33BrN4O3
Molecular Weight541.49 g/mol
Exact Mass540.17
IUPAC Name2-bromo-N-[6-[(2-hydroxy-5-methyl-1-pentylindol-3-yl)diazenyl]-6-oxohexyl]benzamide
SMILESCCCCCn1c(O)c(/N=N/C(=O)CCCCCNC(=O)c2ccccc2Br)c2cc(C)ccc21
InChIInChI=1S/C27H33BrN4O3/c1-3-4-10-17-32-23-15-14-19(2)18-21(23)25(27(32)35)31-30-24(33)13-6-5-9-16-29-26(34)20-11-7-8-12-22(20)28/h7-8,11-12,14-15,18,35H,3-6,9-10,13,16-17H2,1-2H3,(H,29,34)/b31-30+
InChIKeyQSNSBOOBHSPHQZ-NVQSTNCTSA-N
XLogP7.21
TPSA96.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.49
LogP ≤ 57.21
H-Bond Donors ≤ 52
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-bromo-N-[6-[(2-hydroxy-5-methyl-1-pentylindol-3-yl)diazenyl]-6-oxohexyl]benzamide?
The IUPAC name of 2-bromo-N-[6-[(2-hydroxy-5-methyl-1-pentylindol-3-yl)diazenyl]-6-oxohexyl]benzamide (CID 4502815) is 2-bromo-N-[6-[(2-hydroxy-5-methyl-1-pentylindol-3-yl)diazenyl]-6-oxohexyl]benzamide.
What is the SMILES notation for 2-bromo-N-[6-[(2-hydroxy-5-methyl-1-pentylindol-3-yl)diazenyl]-6-oxohexyl]benzamide?
The canonical SMILES for 2-bromo-N-[6-[(2-hydroxy-5-methyl-1-pentylindol-3-yl)diazenyl]-6-oxohexyl]benzamide is CCCCCn1c(O)c(/N=N/C(=O)CCCCCNC(=O)c2ccccc2Br)c2cc(C)ccc21.
What is the InChIKey of 2-bromo-N-[6-[(2-hydroxy-5-methyl-1-pentylindol-3-yl)diazenyl]-6-oxohexyl]benzamide?
The InChIKey is QSNSBOOBHSPHQZ-NVQSTNCTSA-N. The full InChI is InChI=1S/C27H33BrN4O3/c1-3-4-10-17-32-23-15-14-19(2)18-21(23)25(27(32)35)31-30-24(33)13-6-5-9-16-29-26(34)20-11-7-8-12-22(20)28/h7-8,11-12,14-15,18,35H,3-6,9-10,13,16-17H2,1-2H3,(H,29,34)/b31-30+.
What are the key properties of 2-bromo-N-[6-[(2-hydroxy-5-methyl-1-pentylindol-3-yl)diazenyl]-6-oxohexyl]benzamide?
2-bromo-N-[6-[(2-hydroxy-5-methyl-1-pentylindol-3-yl)diazenyl]-6-oxohexyl]benzamide has a molecular weight of 541.49 g/mol, XLogP of 7.21, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[6-[(2-hydroxy-5-methyl-1-pentylindol-3-yl)diazenyl]-6-oxohexyl]benzamide is sourced from PubChem (CID 4502815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).