N-[(1-benzylindol-3-yl)methylideneamino]-5-(4-bromophenyl)furan-2-carboxamide

C27H20BrN3O2 — CID 3252604

IUPACN-[(1-benzylindol-3-yl)methylideneamino]-5-(4-bromophenyl)furan-2-carboxamide
SMILESO=C(NN=Cc1cn(Cc2ccccc2)c2ccccc12)c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C27H20BrN3O2/c28-22-12-10-20(11-13-22)25-14-15-26(33-25)27(32)30-29-16-21-18-31(17-19-6-2-1-3-7-19)24-9-5-4-8-23(21)24/h1-16,18H,17H2,(H,30,32)
InChIKeyTWYVOYDAOKRDRG-UHFFFAOYSA-N
MW498.38 g/mol
LogP6.48
Rot. Bonds6

About N-[(1-benzylindol-3-yl)methylideneamino]-5-(4-bromophenyl)furan-2-carboxamide

N-[(1-benzylindol-3-yl)methylideneamino]-5-(4-bromophenyl)furan-2-carboxamide (PubChem CID 3252604) has the molecular formula C27H20BrN3O2 and a molecular weight of 498.38 g/mol. Its IUPAC name is N-[(1-benzylindol-3-yl)methylideneamino]-5-(4-bromophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(1-benzylindol-3-yl)methylideneamino]-5-(4-bromophenyl)furan-2-carboxamide
PubChem CID3252604
Molecular FormulaC27H20BrN3O2
Molecular Weight498.38 g/mol
Exact Mass497.07
IUPAC NameN-[(1-benzylindol-3-yl)methylideneamino]-5-(4-bromophenyl)furan-2-carboxamide
SMILESO=C(NN=Cc1cn(Cc2ccccc2)c2ccccc12)c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C27H20BrN3O2/c28-22-12-10-20(11-13-22)25-14-15-26(33-25)27(32)30-29-16-21-18-31(17-19-6-2-1-3-7-19)24-9-5-4-8-23(21)24/h1-16,18H,17H2,(H,30,32)
InChIKeyTWYVOYDAOKRDRG-UHFFFAOYSA-N
XLogP6.48
TPSA59.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.38
LogP ≤ 56.48
H-Bond Donors ≤ 51
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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Related Compounds

2-(4-bromophenyl)-N-[(Z)-[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 98050723
5-(4-bromophenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]furan-2-carboxamide
CID 135648367
4-amino-N-[(1-benzylindol-3-yl)methylideneamino]benzamide
CID 24818537
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 126150640
5-bromo-7-iodo-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126022240
5-[[3-[(furan-2-carbonylhydrazinylidene)methyl]indol-1-yl]methyl]furan-2-carboxylic acid
CID 3875663
5-[[3-[[(2-phenylacetyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid
CID 4043420
3-methyl-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide
CID 126274795
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2,2-diphenylacetamide
CID 23476926
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
CID 45108977
N-[(1-benzylindol-3-yl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 1049161
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-cyanoacetamide
CID 5414915

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylindol-3-yl)methylideneamino]-5-(4-bromophenyl)furan-2-carboxamide?
The IUPAC name of N-[(1-benzylindol-3-yl)methylideneamino]-5-(4-bromophenyl)furan-2-carboxamide (CID 3252604) is N-[(1-benzylindol-3-yl)methylideneamino]-5-(4-bromophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[(1-benzylindol-3-yl)methylideneamino]-5-(4-bromophenyl)furan-2-carboxamide?
The canonical SMILES for N-[(1-benzylindol-3-yl)methylideneamino]-5-(4-bromophenyl)furan-2-carboxamide is O=C(NN=Cc1cn(Cc2ccccc2)c2ccccc12)c1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of N-[(1-benzylindol-3-yl)methylideneamino]-5-(4-bromophenyl)furan-2-carboxamide?
The InChIKey is TWYVOYDAOKRDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrN3O2/c28-22-12-10-20(11-13-22)25-14-15-26(33-25)27(32)30-29-16-21-18-31(17-19-6-2-1-3-7-19)24-9-5-4-8-23(21)24/h1-16,18H,17H2,(H,30,32).
What are the key properties of N-[(1-benzylindol-3-yl)methylideneamino]-5-(4-bromophenyl)furan-2-carboxamide?
N-[(1-benzylindol-3-yl)methylideneamino]-5-(4-bromophenyl)furan-2-carboxamide has a molecular weight of 498.38 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylindol-3-yl)methylideneamino]-5-(4-bromophenyl)furan-2-carboxamide is sourced from PubChem (CID 3252604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).