3-hydroxy-N-[(E)-(2-hydroxy-1-methylindol-3-yl)methylideneamino]naphthalene-2-carboxamide

C21H17N3O3 — CID 135437688

IUPAC3-hydroxy-N-[(E)-(2-hydroxy-1-methylindol-3-yl)methylideneamino]naphthalene-2-carboxamide
SMILESCn1c(O)c(/C=N/NC(=O)c2cc3ccccc3cc2O)c2ccccc21
InChIInChI=1S/C21H17N3O3/c1-24-18-9-5-4-8-15(18)17(21(24)27)12-22-23-20(26)16-10-13-6-2-3-7-14(13)11-19(16)25/h2-12,25,27H,1H3,(H,23,26)/b22-12+
InChIKeyYEKCRJCUJWQBOX-WSDLNYQXSA-N
MW359.39 g/mol
LogP3.51
Rot. Bonds3

About 3-hydroxy-N-[(E)-(2-hydroxy-1-methylindol-3-yl)methylideneamino]naphthalene-2-carboxamide

3-hydroxy-N-[(E)-(2-hydroxy-1-methylindol-3-yl)methylideneamino]naphthalene-2-carboxamide (PubChem CID 135437688) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 3-hydroxy-N-[(E)-(2-hydroxy-1-methylindol-3-yl)methylideneamino]naphthalene-2-carboxamide.

Molecular Properties

Compound Name3-hydroxy-N-[(E)-(2-hydroxy-1-methylindol-3-yl)methylideneamino]naphthalene-2-carboxamide
PubChem CID135437688
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name3-hydroxy-N-[(E)-(2-hydroxy-1-methylindol-3-yl)methylideneamino]naphthalene-2-carboxamide
SMILESCn1c(O)c(/C=N/NC(=O)c2cc3ccccc3cc2O)c2ccccc21
InChIInChI=1S/C21H17N3O3/c1-24-18-9-5-4-8-15(18)17(21(24)27)12-22-23-20(26)16-10-13-6-2-3-7-14(13)11-19(16)25/h2-12,25,27H,1H3,(H,23,26)/b22-12+
InChIKeyYEKCRJCUJWQBOX-WSDLNYQXSA-N
XLogP3.51
TPSA86.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_acyl_naphthol(22)', '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 3-hydroxy-N-[(E)-(2-hydroxy-1-methylindol-3-yl)methylideneamino]naphthalene-2-carboxamide?
The IUPAC name of 3-hydroxy-N-[(E)-(2-hydroxy-1-methylindol-3-yl)methylideneamino]naphthalene-2-carboxamide (CID 135437688) is 3-hydroxy-N-[(E)-(2-hydroxy-1-methylindol-3-yl)methylideneamino]naphthalene-2-carboxamide.
What is the SMILES notation for 3-hydroxy-N-[(E)-(2-hydroxy-1-methylindol-3-yl)methylideneamino]naphthalene-2-carboxamide?
The canonical SMILES for 3-hydroxy-N-[(E)-(2-hydroxy-1-methylindol-3-yl)methylideneamino]naphthalene-2-carboxamide is Cn1c(O)c(/C=N/NC(=O)c2cc3ccccc3cc2O)c2ccccc21.
What is the InChIKey of 3-hydroxy-N-[(E)-(2-hydroxy-1-methylindol-3-yl)methylideneamino]naphthalene-2-carboxamide?
The InChIKey is YEKCRJCUJWQBOX-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-24-18-9-5-4-8-15(18)17(21(24)27)12-22-23-20(26)16-10-13-6-2-3-7-14(13)11-19(16)25/h2-12,25,27H,1H3,(H,23,26)/b22-12+.
What are the key properties of 3-hydroxy-N-[(E)-(2-hydroxy-1-methylindol-3-yl)methylideneamino]naphthalene-2-carboxamide?
3-hydroxy-N-[(E)-(2-hydroxy-1-methylindol-3-yl)methylideneamino]naphthalene-2-carboxamide has a molecular weight of 359.39 g/mol, XLogP of 3.51, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[(E)-(2-hydroxy-1-methylindol-3-yl)methylideneamino]naphthalene-2-carboxamide is sourced from PubChem (CID 135437688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).