5-bromo-7-iodo-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide

C29H19BrIN3O2 — CID 126022240

IUPAC5-bromo-7-iodo-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C\c1cn(Cc2cccc3ccccc23)c2ccccc12)c1cc2cc(Br)cc(I)c2o1
InChIInChI=1S/C29H19BrIN3O2/c30-22-12-20-13-27(36-28(20)25(31)14-22)29(35)33-32-15-21-17-34(26-11-4-3-10-24(21)26)16-19-8-5-7-18-6-1-2-9-23(18)19/h1-15,17H,16H2,(H,33,35)/b32-15-
InChIKeyOYZOVPNPDNPMLZ-CNCDYAKUSA-N
MW648.30 g/mol
LogP7.72
Rot. Bonds5

About 5-bromo-7-iodo-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide

5-bromo-7-iodo-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 126022240) has the molecular formula C29H19BrIN3O2 and a molecular weight of 648.30 g/mol. Its IUPAC name is 5-bromo-7-iodo-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-7-iodo-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID126022240
Molecular FormulaC29H19BrIN3O2
Molecular Weight648.30 g/mol
Exact Mass646.97
IUPAC Name5-bromo-7-iodo-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C\c1cn(Cc2cccc3ccccc23)c2ccccc12)c1cc2cc(Br)cc(I)c2o1
InChIInChI=1S/C29H19BrIN3O2/c30-22-12-20-13-27(36-28(20)25(31)14-22)29(35)33-32-15-21-17-34(26-11-4-3-10-24(21)26)16-19-8-5-7-18-6-1-2-9-23(18)19/h1-15,17H,16H2,(H,33,35)/b32-15-
InChIKeyOYZOVPNPDNPMLZ-CNCDYAKUSA-N
XLogP7.72
TPSA59.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.30
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,7-dibromo-N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21376065
5-bromo-N-[(Z)-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126022121
5,7-dibromo-N-[(Z)-(1-methylindol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376041
[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]urea
CID 126388460
2-(4-bromophenyl)-N-[(Z)-[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 98050723
2-methyl-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]benzamide
CID 19060960
N-[(1-benzylindol-3-yl)methylideneamino]-5-(4-bromophenyl)furan-2-carboxamide
CID 3252604
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 3919047
5-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126025290
5-bromo-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126019339
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide
CID 3342706
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]acetamide
CID 126367952

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-iodo-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-7-iodo-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide (CID 126022240) is 5-bromo-7-iodo-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-7-iodo-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-7-iodo-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide is O=C(N/N=C\c1cn(Cc2cccc3ccccc23)c2ccccc12)c1cc2cc(Br)cc(I)c2o1.
What is the InChIKey of 5-bromo-7-iodo-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is OYZOVPNPDNPMLZ-CNCDYAKUSA-N. The full InChI is InChI=1S/C29H19BrIN3O2/c30-22-12-20-13-27(36-28(20)25(31)14-22)29(35)33-32-15-21-17-34(26-11-4-3-10-24(21)26)16-19-8-5-7-18-6-1-2-9-23(18)19/h1-15,17H,16H2,(H,33,35)/b32-15-.
What are the key properties of 5-bromo-7-iodo-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide?
5-bromo-7-iodo-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 648.30 g/mol, XLogP of 7.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-iodo-N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126022240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).