5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide

C32H31IN4O3 — CID 126410659

IUPAC5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide
SMILESCc1cc(-n2c(C)cc(/C=N/NC(=O)c3ccc(COc4ccc(-n5c(C)ccc5C)cc4)o3)c2C)ccc1I
InChIInChI=1S/C32H31IN4O3/c1-20-16-27(10-14-30(20)33)37-23(4)17-25(24(37)5)18-34-35-32(38)31-15-13-29(40-31)19-39-28-11-8-26(9-12-28)36-21(2)6-7-22(36)3/h6-18H,19H2,1-5H3,(H,35,38)/b34-18+
InChIKeyAZAXSLIBZJKFNI-FABQOPTDSA-N
MW646.53 g/mol
LogP7.35
Rot. Bonds8

About 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide (PubChem CID 126410659) has the molecular formula C32H31IN4O3 and a molecular weight of 646.53 g/mol. Its IUPAC name is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide
PubChem CID126410659
Molecular FormulaC32H31IN4O3
Molecular Weight646.53 g/mol
Exact Mass646.14
IUPAC Name5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide
SMILESCc1cc(-n2c(C)cc(/C=N/NC(=O)c3ccc(COc4ccc(-n5c(C)ccc5C)cc4)o3)c2C)ccc1I
InChIInChI=1S/C32H31IN4O3/c1-20-16-27(10-14-30(20)33)37-23(4)17-25(24(37)5)18-34-35-32(38)31-15-13-29(40-31)19-39-28-11-8-26(9-12-28)36-21(2)6-7-22(36)3/h6-18H,19H2,1-5H3,(H,35,38)/b34-18+
InChIKeyAZAXSLIBZJKFNI-FABQOPTDSA-N
XLogP7.35
TPSA73.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.53
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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

N-[(E)-[2,5-dimethyl-1-(4-prop-2-ynoxyphenyl)pyrrol-3-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126404669
5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide
CID 126413765
N-[(E)-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126407976
N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126410765
N-[(E)-[2,5-dimethyl-1-[4-[(3-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126409177
5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(4-methoxy-2-methylphenyl)methylideneamino]furan-2-carboxamide
CID 124548349
5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide
CID 126407415
N-[(E)-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126412088
5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(4-iodophenyl)methylideneamino]furan-2-carboxamide
CID 126415008
5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide
CID 126411173
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 3343727
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 135842522

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide?
The IUPAC name of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide (CID 126410659) is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide.
What is the SMILES notation for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide?
The canonical SMILES for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide is Cc1cc(-n2c(C)cc(/C=N/NC(=O)c3ccc(COc4ccc(-n5c(C)ccc5C)cc4)o3)c2C)ccc1I.
What is the InChIKey of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide?
The InChIKey is AZAXSLIBZJKFNI-FABQOPTDSA-N. The full InChI is InChI=1S/C32H31IN4O3/c1-20-16-27(10-14-30(20)33)37-23(4)17-25(24(37)5)18-34-35-32(38)31-15-13-29(40-31)19-39-28-11-8-26(9-12-28)36-21(2)6-7-22(36)3/h6-18H,19H2,1-5H3,(H,35,38)/b34-18+.
What are the key properties of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide?
5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide has a molecular weight of 646.53 g/mol, XLogP of 7.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 126410659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).