N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-oxobenzo[cd]indol-1-yl)acetamide

C28H26N4O2 — CID 124546755

IUPACN-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-oxobenzo[cd]indol-1-yl)acetamide
SMILESCc1ccc(-n2c(C)cc(/C=N\NC(=O)CN3C(=O)c4cccc5cccc3c45)c2C)cc1C
InChIInChI=1S/C28H26N4O2/c1-17-11-12-23(13-18(17)2)32-19(3)14-22(20(32)4)15-29-30-26(33)16-31-25-10-6-8-21-7-5-9-24(27(21)25)28(31)34/h5-15H,16H2,1-4H3,(H,30,33)/b29-15-
InChIKeyDRHAXKZBTCTQAU-FDVSRXAVSA-N
MW450.54 g/mol
LogP4.97
Rot. Bonds5

About N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-oxobenzo[cd]indol-1-yl)acetamide

N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-oxobenzo[cd]indol-1-yl)acetamide (PubChem CID 124546755) has the molecular formula C28H26N4O2 and a molecular weight of 450.54 g/mol. Its IUPAC name is N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-oxobenzo[cd]indol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-oxobenzo[cd]indol-1-yl)acetamide
PubChem CID124546755
Molecular FormulaC28H26N4O2
Molecular Weight450.54 g/mol
Exact Mass450.21
IUPAC NameN-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-oxobenzo[cd]indol-1-yl)acetamide
SMILESCc1ccc(-n2c(C)cc(/C=N\NC(=O)CN3C(=O)c4cccc5cccc3c45)c2C)cc1C
InChIInChI=1S/C28H26N4O2/c1-17-11-12-23(13-18(17)2)32-19(3)14-22(20(32)4)15-29-30-26(33)16-31-25-10-6-8-21-7-5-9-24(27(21)25)28(31)34/h5-15H,16H2,1-4H3,(H,30,33)/b29-15-
InChIKeyDRHAXKZBTCTQAU-FDVSRXAVSA-N
XLogP4.97
TPSA66.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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 N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-oxobenzo[cd]indol-1-yl)acetamide?
The IUPAC name of N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-oxobenzo[cd]indol-1-yl)acetamide (CID 124546755) is N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-oxobenzo[cd]indol-1-yl)acetamide.
What is the SMILES notation for N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-oxobenzo[cd]indol-1-yl)acetamide?
The canonical SMILES for N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-oxobenzo[cd]indol-1-yl)acetamide is Cc1ccc(-n2c(C)cc(/C=N\NC(=O)CN3C(=O)c4cccc5cccc3c45)c2C)cc1C.
What is the InChIKey of N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-oxobenzo[cd]indol-1-yl)acetamide?
The InChIKey is DRHAXKZBTCTQAU-FDVSRXAVSA-N. The full InChI is InChI=1S/C28H26N4O2/c1-17-11-12-23(13-18(17)2)32-19(3)14-22(20(32)4)15-29-30-26(33)16-31-25-10-6-8-21-7-5-9-24(27(21)25)28(31)34/h5-15H,16H2,1-4H3,(H,30,33)/b29-15-.
What are the key properties of N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-oxobenzo[cd]indol-1-yl)acetamide?
N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-oxobenzo[cd]indol-1-yl)acetamide has a molecular weight of 450.54 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-oxobenzo[cd]indol-1-yl)acetamide is sourced from PubChem (CID 124546755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).