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

C27H22N4O2 — CID 87419048

IUPAC3-amino-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide
SMILESNc1cc(C(=O)N/N=C/c2cccc3c2ccn3Cc2cccc3ccccc23)ccc1O
InChIInChI=1S/C27H22N4O2/c28-24-15-19(11-12-26(24)32)27(33)30-29-16-20-7-4-10-25-23(20)13-14-31(25)17-21-8-3-6-18-5-1-2-9-22(18)21/h1-16,32H,17,28H2,(H,30,33)/b29-16+
InChIKeyNGTHBXLLRIJGSB-MUFRIFMGSA-N
MW434.50 g/mol
LogP4.89
Rot. Bonds5

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

3-amino-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide (PubChem CID 87419048) has the molecular formula C27H22N4O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 3-amino-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-amino-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide
PubChem CID87419048
Molecular FormulaC27H22N4O2
Molecular Weight434.50 g/mol
Exact Mass434.17
IUPAC Name3-amino-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide
SMILESNc1cc(C(=O)N/N=C/c2cccc3c2ccn3Cc2cccc3ccccc23)ccc1O
InChIInChI=1S/C27H22N4O2/c28-24-15-19(11-12-26(24)32)27(33)30-29-16-20-7-4-10-25-23(20)13-14-31(25)17-21-8-3-6-18-5-1-2-9-22(18)21/h1-16,32H,17,28H2,(H,30,33)/b29-16+
InChIKeyNGTHBXLLRIJGSB-MUFRIFMGSA-N
XLogP4.89
TPSA92.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.89
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-cyano-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide
CID 59091575
3-amino-4-hydroxy-N-[(E)-naphthalen-1-ylmethylideneamino]benzamide
CID 59091698
3-amino-4-hydroxy-N-[(E)-[1-[(2,3,5,6-tetramethylphenyl)methyl]indol-4-yl]methylideneamino]benzamide
CID 87096465
3-chloro-4-hydroxy-N-[(E)-[1-[(2-methylphenyl)methyl]indol-4-yl]methylideneamino]benzamide
CID 172956866
methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoate
CID 154682754
3-chloro-N-[(E)-[1-[(4-cyanophenyl)methyl]indol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 154682763
[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]urea
CID 126388460
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-3-hydroxybenzamide
CID 5035642
3-cyano-4-hydroxy-N-[(E)-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-4-yl]methylideneamino]benzamide
CID 11826682
3-amino-N-[(E)-[5-[[2-(ethylamino)-2-oxoethoxy]methyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 87419079
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

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide?
The IUPAC name of 3-amino-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide (CID 87419048) is 3-amino-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-amino-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide?
The canonical SMILES for 3-amino-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide is Nc1cc(C(=O)N/N=C/c2cccc3c2ccn3Cc2cccc3ccccc23)ccc1O.
What is the InChIKey of 3-amino-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide?
The InChIKey is NGTHBXLLRIJGSB-MUFRIFMGSA-N. The full InChI is InChI=1S/C27H22N4O2/c28-24-15-19(11-12-26(24)32)27(33)30-29-16-20-7-4-10-25-23(20)13-14-31(25)17-21-8-3-6-18-5-1-2-9-22(18)21/h1-16,32H,17,28H2,(H,30,33)/b29-16+.
What are the key properties of 3-amino-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide?
3-amino-4-hydroxy-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide has a molecular weight of 434.50 g/mol, XLogP of 4.89, 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-(naphthalen-1-ylmethyl)indol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 87419048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).