5-bromo-N-[(Z)-[6-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide

C26H20BrFN4O2 — CID 57398527

IUPAC5-bromo-N-[(Z)-[6-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide
SMILESCOc1ccc(Cn2cc(/C=N\NC(=O)c3c[nH]c4ccc(Br)cc34)c3ccc(F)cc32)cc1
InChIInChI=1S/C26H20BrFN4O2/c1-34-20-6-2-16(3-7-20)14-32-15-17(21-8-5-19(28)11-25(21)32)12-30-31-26(33)23-13-29-24-9-4-18(27)10-22(23)24/h2-13,15,29H,14H2,1H3,(H,31,33)/b30-12-
InChIKeyJLJLTVMWMXFRTR-FTCYSYDXSA-N
MW519.37 g/mol
LogP5.84
Rot. Bonds6

About 5-bromo-N-[(Z)-[6-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide

5-bromo-N-[(Z)-[6-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide (PubChem CID 57398527) has the molecular formula C26H20BrFN4O2 and a molecular weight of 519.37 g/mol. Its IUPAC name is 5-bromo-N-[(Z)-[6-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(Z)-[6-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide
PubChem CID57398527
Molecular FormulaC26H20BrFN4O2
Molecular Weight519.37 g/mol
Exact Mass518.08
IUPAC Name5-bromo-N-[(Z)-[6-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide
SMILESCOc1ccc(Cn2cc(/C=N\NC(=O)c3c[nH]c4ccc(Br)cc34)c3ccc(F)cc32)cc1
InChIInChI=1S/C26H20BrFN4O2/c1-34-20-6-2-16(3-7-20)14-32-15-17(21-8-5-19(28)11-25(21)32)12-30-31-26(33)23-13-29-24-9-4-18(27)10-22(23)24/h2-13,15,29H,14H2,1H3,(H,31,33)/b30-12-
InChIKeyJLJLTVMWMXFRTR-FTCYSYDXSA-N
XLogP5.84
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.37
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(Z)-[6-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide?
The IUPAC name of 5-bromo-N-[(Z)-[6-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide (CID 57398527) is 5-bromo-N-[(Z)-[6-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[(Z)-[6-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide?
The canonical SMILES for 5-bromo-N-[(Z)-[6-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide is COc1ccc(Cn2cc(/C=N\NC(=O)c3c[nH]c4ccc(Br)cc34)c3ccc(F)cc32)cc1.
What is the InChIKey of 5-bromo-N-[(Z)-[6-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide?
The InChIKey is JLJLTVMWMXFRTR-FTCYSYDXSA-N. The full InChI is InChI=1S/C26H20BrFN4O2/c1-34-20-6-2-16(3-7-20)14-32-15-17(21-8-5-19(28)11-25(21)32)12-30-31-26(33)23-13-29-24-9-4-18(27)10-22(23)24/h2-13,15,29H,14H2,1H3,(H,31,33)/b30-12-.
What are the key properties of 5-bromo-N-[(Z)-[6-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide?
5-bromo-N-[(Z)-[6-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide has a molecular weight of 519.37 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(Z)-[6-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide is sourced from PubChem (CID 57398527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).