ethyl 4-[5-[[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate

C30H24ClN3O4 — CID 4548605

IUPACethyl 4-[5-[[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C=NNC(=O)c3cn(Cc4ccccc4Cl)c4ccccc34)o2)cc1
InChIInChI=1S/C30H24ClN3O4/c1-2-37-30(36)21-13-11-20(12-14-21)28-16-15-23(38-28)17-32-33-29(35)25-19-34(27-10-6-4-8-24(25)27)18-22-7-3-5-9-26(22)31/h3-17,19H,2,18H2,1H3,(H,33,35)
InChIKeyBVJIAUZOVRWGFF-UHFFFAOYSA-N
MW525.99 g/mol
LogP6.54
Rot. Bonds8

About ethyl 4-[5-[[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate

ethyl 4-[5-[[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 4548605) has the molecular formula C30H24ClN3O4 and a molecular weight of 525.99 g/mol. Its IUPAC name is ethyl 4-[5-[[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate
PubChem CID4548605
Molecular FormulaC30H24ClN3O4
Molecular Weight525.99 g/mol
Exact Mass525.15
IUPAC Nameethyl 4-[5-[[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C=NNC(=O)c3cn(Cc4ccccc4Cl)c4ccccc34)o2)cc1
InChIInChI=1S/C30H24ClN3O4/c1-2-37-30(36)21-13-11-20(12-14-21)28-16-15-23(38-28)17-32-33-29(35)25-19-34(27-10-6-4-8-24(25)27)18-22-7-3-5-9-26(22)31/h3-17,19H,2,18H2,1H3,(H,33,35)
InChIKeyBVJIAUZOVRWGFF-UHFFFAOYSA-N
XLogP6.54
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.99
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 ethyl 4-[5-[[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate (CID 4548605) is ethyl 4-[5-[[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(C=NNC(=O)c3cn(Cc4ccccc4Cl)c4ccccc34)o2)cc1.
What is the InChIKey of ethyl 4-[5-[[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The InChIKey is BVJIAUZOVRWGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClN3O4/c1-2-37-30(36)21-13-11-20(12-14-21)28-16-15-23(38-28)17-32-33-29(35)25-19-34(27-10-6-4-8-24(25)27)18-22-7-3-5-9-26(22)31/h3-17,19H,2,18H2,1H3,(H,33,35).
What are the key properties of ethyl 4-[5-[[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
ethyl 4-[5-[[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 525.99 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 4548605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).