2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide

C27H21N3O3 — CID 124553196

IUPAC2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESO=C(CN1C(=O)c2cccc3cccc1c23)N/N=C\c1ccccc1OCc1ccccc1
InChIInChI=1S/C27H21N3O3/c31-25(17-30-23-14-7-12-20-11-6-13-22(26(20)23)27(30)32)29-28-16-21-10-4-5-15-24(21)33-18-19-8-2-1-3-9-19/h1-16H,17-18H2,(H,29,31)/b28-16-
InChIKeyYHBHHJXSDQPDNY-NTFVMDSBSA-N
MW435.48 g/mol
LogP4.53
Rot. Bonds7

About 2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide

2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide (PubChem CID 124553196) has the molecular formula C27H21N3O3 and a molecular weight of 435.48 g/mol. Its IUPAC name is 2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
PubChem CID124553196
Molecular FormulaC27H21N3O3
Molecular Weight435.48 g/mol
Exact Mass435.16
IUPAC Name2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESO=C(CN1C(=O)c2cccc3cccc1c23)N/N=C\c1ccccc1OCc1ccccc1
InChIInChI=1S/C27H21N3O3/c31-25(17-30-23-14-7-12-20-11-6-13-22(26(20)23)27(30)32)29-28-16-21-10-4-5-15-24(21)33-18-19-8-2-1-3-9-19/h1-16H,17-18H2,(H,29,31)/b28-16-
InChIKeyYHBHHJXSDQPDNY-NTFVMDSBSA-N
XLogP4.53
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.53
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-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]acetamide
CID 124553371
2-(benzotriazol-2-yl)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 5497892
N,N'-bis[(Z)-(2-phenylmethoxyphenyl)methylideneamino]heptanediamide
CID 6089663
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-oxobenzo[cd]indol-1-yl)acetamide
CID 137157575
N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]hexadecanamide
CID 51060625
N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
CID 6903993
2-naphthalen-2-yloxy-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6041934
3-hydroxy-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6911496
N-[(E)-(4-nitrophenyl)methylideneamino]-2-(2-oxobenzo[cd]indol-1-yl)acetamide
CID 6906307
2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 124553182
2-(4-methoxyanilino)-N-[(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4005340
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3407964

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide (CID 124553196) is 2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide is O=C(CN1C(=O)c2cccc3cccc1c23)N/N=C\c1ccccc1OCc1ccccc1.
What is the InChIKey of 2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide?
The InChIKey is YHBHHJXSDQPDNY-NTFVMDSBSA-N. The full InChI is InChI=1S/C27H21N3O3/c31-25(17-30-23-14-7-12-20-11-6-13-22(26(20)23)27(30)32)29-28-16-21-10-4-5-15-24(21)33-18-19-8-2-1-3-9-19/h1-16H,17-18H2,(H,29,31)/b28-16-.
What are the key properties of 2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide?
2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide has a molecular weight of 435.48 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 124553196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).