3-amino-4-hydroxy-N-[(E)-[1-[(2,3,5,6-tetramethylphenyl)methyl]indol-4-yl]methylideneamino]benzamide

C27H28N4O2 — CID 87096465

IUPAC3-amino-4-hydroxy-N-[(E)-[1-[(2,3,5,6-tetramethylphenyl)methyl]indol-4-yl]methylideneamino]benzamide
SMILESCc1cc(C)c(C)c(Cn2ccc3c(/C=N/NC(=O)c4ccc(O)c(N)c4)cccc32)c1C
InChIInChI=1S/C27H28N4O2/c1-16-12-17(2)19(4)23(18(16)3)15-31-11-10-22-21(6-5-7-25(22)31)14-29-30-27(33)20-8-9-26(32)24(28)13-20/h5-14,32H,15,28H2,1-4H3,(H,30,33)/b29-14+
InChIKeyUBDGCZQPUAGZPF-IPPBACCNSA-N
MW440.55 g/mol
LogP4.97
Rot. Bonds5

About 3-amino-4-hydroxy-N-[(E)-[1-[(2,3,5,6-tetramethylphenyl)methyl]indol-4-yl]methylideneamino]benzamide

3-amino-4-hydroxy-N-[(E)-[1-[(2,3,5,6-tetramethylphenyl)methyl]indol-4-yl]methylideneamino]benzamide (PubChem CID 87096465) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 3-amino-4-hydroxy-N-[(E)-[1-[(2,3,5,6-tetramethylphenyl)methyl]indol-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-amino-4-hydroxy-N-[(E)-[1-[(2,3,5,6-tetramethylphenyl)methyl]indol-4-yl]methylideneamino]benzamide
PubChem CID87096465
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name3-amino-4-hydroxy-N-[(E)-[1-[(2,3,5,6-tetramethylphenyl)methyl]indol-4-yl]methylideneamino]benzamide
SMILESCc1cc(C)c(C)c(Cn2ccc3c(/C=N/NC(=O)c4ccc(O)c(N)c4)cccc32)c1C
InChIInChI=1S/C27H28N4O2/c1-16-12-17(2)19(4)23(18(16)3)15-31-11-10-22-21(6-5-7-25(22)31)14-29-30-27(33)20-8-9-26(32)24(28)13-20/h5-14,32H,15,28H2,1-4H3,(H,30,33)/b29-14+
InChIKeyUBDGCZQPUAGZPF-IPPBACCNSA-N
XLogP4.97
TPSA92.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-chloro-4-hydroxy-N-[(E)-[1-[(2-methylphenyl)methyl]indol-4-yl]methylideneamino]benzamide
CID 172956866
3-amino-4-hydroxy-N-[(E)-naphthalen-1-ylmethylideneamino]benzamide
CID 59091698
methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoate
CID 154682754
(Z,2E)-2-[2-(dimethylamino)ethylidene]-5-oxo-N-[(Z)-[1-[(2,3,5,6-tetramethylphenyl)methyl]indol-4-yl]methylideneamino]pent-3-enamide
CID 123731877
3-chloro-N-[(E)-[1-[(4-cyanophenyl)methyl]indol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 154682763
3-cyano-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide
CID 59091575
3-cyano-4-hydroxy-N-[(E)-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-4-yl]methylideneamino]benzamide
CID 11826682
3-chloro-N-[(E)-[1-[2-(diethylamino)-2-oxoethyl]indol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 10873618
3-cyano-N-[(E)-[1-[[4-(difluoromethoxy)phenyl]methyl]indol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 59092198
ethyl 1-[4-[[4-[(E)-[(3-cyano-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoyl]piperidine-4-carboxylate
CID 59091817
N-[(E)-[1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]indol-4-yl]methylideneamino]-3-cyano-4-hydroxybenzamide
CID 59092164

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-hydroxy-N-[(E)-[1-[(2,3,5,6-tetramethylphenyl)methyl]indol-4-yl]methylideneamino]benzamide?
The IUPAC name of 3-amino-4-hydroxy-N-[(E)-[1-[(2,3,5,6-tetramethylphenyl)methyl]indol-4-yl]methylideneamino]benzamide (CID 87096465) is 3-amino-4-hydroxy-N-[(E)-[1-[(2,3,5,6-tetramethylphenyl)methyl]indol-4-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-amino-4-hydroxy-N-[(E)-[1-[(2,3,5,6-tetramethylphenyl)methyl]indol-4-yl]methylideneamino]benzamide?
The canonical SMILES for 3-amino-4-hydroxy-N-[(E)-[1-[(2,3,5,6-tetramethylphenyl)methyl]indol-4-yl]methylideneamino]benzamide is Cc1cc(C)c(C)c(Cn2ccc3c(/C=N/NC(=O)c4ccc(O)c(N)c4)cccc32)c1C.
What is the InChIKey of 3-amino-4-hydroxy-N-[(E)-[1-[(2,3,5,6-tetramethylphenyl)methyl]indol-4-yl]methylideneamino]benzamide?
The InChIKey is UBDGCZQPUAGZPF-IPPBACCNSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-16-12-17(2)19(4)23(18(16)3)15-31-11-10-22-21(6-5-7-25(22)31)14-29-30-27(33)20-8-9-26(32)24(28)13-20/h5-14,32H,15,28H2,1-4H3,(H,30,33)/b29-14+.
What are the key properties of 3-amino-4-hydroxy-N-[(E)-[1-[(2,3,5,6-tetramethylphenyl)methyl]indol-4-yl]methylideneamino]benzamide?
3-amino-4-hydroxy-N-[(E)-[1-[(2,3,5,6-tetramethylphenyl)methyl]indol-4-yl]methylideneamino]benzamide has a molecular weight of 440.55 g/mol, XLogP of 4.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-hydroxy-N-[(E)-[1-[(2,3,5,6-tetramethylphenyl)methyl]indol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 87096465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).