3-cyano-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide

C28H20N4O2 — CID 59091575

IUPAC3-cyano-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide
SMILESN#Cc1cc(C(=O)N/N=C/c2cccc3c2ccn3Cc2cccc3ccccc23)ccc1O
InChIInChI=1S/C28H20N4O2/c29-16-23-15-20(11-12-27(23)33)28(34)31-30-17-21-7-4-10-26-25(21)13-14-32(26)18-22-8-3-6-19-5-1-2-9-24(19)22/h1-15,17,33H,18H2,(H,31,34)/b30-17+
InChIKeyLSJBFNOPBFTMQN-OCSSWDANSA-N
MW444.49 g/mol
LogP5.18
Rot. Bonds5

About 3-cyano-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide

3-cyano-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide (PubChem CID 59091575) has the molecular formula C28H20N4O2 and a molecular weight of 444.49 g/mol. Its IUPAC name is 3-cyano-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-cyano-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide
PubChem CID59091575
Molecular FormulaC28H20N4O2
Molecular Weight444.49 g/mol
Exact Mass444.16
IUPAC Name3-cyano-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide
SMILESN#Cc1cc(C(=O)N/N=C/c2cccc3c2ccn3Cc2cccc3ccccc23)ccc1O
InChIInChI=1S/C28H20N4O2/c29-16-23-15-20(11-12-27(23)33)28(34)31-30-17-21-7-4-10-26-25(21)13-14-32(26)18-22-8-3-6-19-5-1-2-9-24(19)22/h1-15,17,33H,18H2,(H,31,34)/b30-17+
InChIKeyLSJBFNOPBFTMQN-OCSSWDANSA-N
XLogP5.18
TPSA90.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-amino-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide
CID 87419048
3-cyano-4-hydroxy-N-[(E)-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-4-yl]methylideneamino]benzamide
CID 11826682
3-cyano-N-[(E)-[1-[[4-(difluoromethoxy)phenyl]methyl]indol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 59092198
N-[(E)-[1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]indol-4-yl]methylideneamino]-3-cyano-4-hydroxybenzamide
CID 59092164
3-chloro-4-hydroxy-N-[(E)-[1-[(2-methylphenyl)methyl]indol-4-yl]methylideneamino]benzamide
CID 172956866
3-chloro-N-[(E)-[1-[(4-cyanophenyl)methyl]indol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 154682763
3-cyano-N-[(E)-[1-(furan-3-carbonyl)indol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 59092003
ethyl 1-[4-[[4-[(E)-[(3-cyano-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoyl]piperidine-4-carboxylate
CID 59091817
methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoate
CID 154682754
3-amino-4-hydroxy-N-[(E)-[1-[(2,3,5,6-tetramethylphenyl)methyl]indol-4-yl]methylideneamino]benzamide
CID 87096465
3-amino-4-hydroxy-N-[(E)-naphthalen-1-ylmethylideneamino]benzamide
CID 59091698
N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]naphthalene-2-carboxamide
CID 3429535

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide?
The IUPAC name of 3-cyano-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide (CID 59091575) is 3-cyano-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-cyano-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide?
The canonical SMILES for 3-cyano-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide is N#Cc1cc(C(=O)N/N=C/c2cccc3c2ccn3Cc2cccc3ccccc23)ccc1O.
What is the InChIKey of 3-cyano-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide?
The InChIKey is LSJBFNOPBFTMQN-OCSSWDANSA-N. The full InChI is InChI=1S/C28H20N4O2/c29-16-23-15-20(11-12-27(23)33)28(34)31-30-17-21-7-4-10-26-25(21)13-14-32(26)18-22-8-3-6-19-5-1-2-9-24(19)22/h1-15,17,33H,18H2,(H,31,34)/b30-17+.
What are the key properties of 3-cyano-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide?
3-cyano-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide has a molecular weight of 444.49 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 59091575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).