[4-bromo-2-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

C29H17BrClFN4O5 — CID 126399025

IUPAC[4-bromo-2-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESO=C(Oc1ccc(Br)cc1C=NNC(=O)c1[nH]c2ccc(F)cc2c1-c1ccccc1Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H17BrClFN4O5/c30-18-7-12-25(41-29(38)16-5-9-20(10-6-16)36(39)40)17(13-18)15-33-35-28(37)27-26(21-3-1-2-4-23(21)31)22-14-19(32)8-11-24(22)34-27/h1-15,34H,(H,35,37)
InChIKeyAYIHEYKKZCBFCW-UHFFFAOYSA-N
MW635.83 g/mol
LogP7.28
Rot. Bonds7

About [4-bromo-2-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

[4-bromo-2-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 126399025) has the molecular formula C29H17BrClFN4O5 and a molecular weight of 635.83 g/mol. Its IUPAC name is [4-bromo-2-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
PubChem CID126399025
Molecular FormulaC29H17BrClFN4O5
Molecular Weight635.83 g/mol
Exact Mass634.01
IUPAC Name[4-bromo-2-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESO=C(Oc1ccc(Br)cc1C=NNC(=O)c1[nH]c2ccc(F)cc2c1-c1ccccc1Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H17BrClFN4O5/c30-18-7-12-25(41-29(38)16-5-9-20(10-6-16)36(39)40)17(13-18)15-33-35-28(37)27-26(21-3-1-2-4-23(21)31)22-14-19(32)8-11-24(22)34-27/h1-15,34H,(H,35,37)
InChIKeyAYIHEYKKZCBFCW-UHFFFAOYSA-N
XLogP7.28
TPSA126.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.83
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-bromo-2-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2,4-dibromo-6-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126399364
[4-bromo-2-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126399253
[4-bromo-2-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate
CID 126399443
[4-bromo-2-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126400101
[4-bromo-2-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126399160
[4-bromo-2-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126399132
[2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126399621
[2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126400013
[4-bromo-2-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126399505
[4-bromo-2-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126399464
[4-bromo-2-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 126400185
[4-bromo-2-[[[3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 126400252

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [4-bromo-2-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (CID 126399025) is [4-bromo-2-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-bromo-2-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [4-bromo-2-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is O=C(Oc1ccc(Br)cc1C=NNC(=O)c1[nH]c2ccc(F)cc2c1-c1ccccc1Cl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-bromo-2-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The InChIKey is AYIHEYKKZCBFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17BrClFN4O5/c30-18-7-12-25(41-29(38)16-5-9-20(10-6-16)36(39)40)17(13-18)15-33-35-28(37)27-26(21-3-1-2-4-23(21)31)22-14-19(32)8-11-24(22)34-27/h1-15,34H,(H,35,37).
What are the key properties of [4-bromo-2-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
[4-bromo-2-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate has a molecular weight of 635.83 g/mol, XLogP of 7.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 126399025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).