5-chloro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-1H-indole-2-carboxamide

C17H14ClN3O3 — CID 134612392

IUPAC5-chloro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-1H-indole-2-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1O
InChIInChI=1S/C17H14ClN3O3/c1-24-16-5-2-10(6-15(16)22)9-19-21-17(23)14-8-11-7-12(18)3-4-13(11)20-14/h2-9,20,22H,1H3,(H,21,23)/b19-9+
InChIKeyWKCIPTINCREINW-DJKKODMXSA-N
MW343.77 g/mol
LogP3.30
Rot. Bonds4

About 5-chloro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-1H-indole-2-carboxamide

5-chloro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-1H-indole-2-carboxamide (PubChem CID 134612392) has the molecular formula C17H14ClN3O3 and a molecular weight of 343.77 g/mol. Its IUPAC name is 5-chloro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-1H-indole-2-carboxamide
PubChem CID134612392
Molecular FormulaC17H14ClN3O3
Molecular Weight343.77 g/mol
Exact Mass343.07
IUPAC Name5-chloro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-1H-indole-2-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1O
InChIInChI=1S/C17H14ClN3O3/c1-24-16-5-2-10(6-15(16)22)9-19-21-17(23)14-8-11-7-12(18)3-4-13(11)20-14/h2-9,20,22H,1H3,(H,21,23)/b19-9+
InChIKeyWKCIPTINCREINW-DJKKODMXSA-N
XLogP3.30
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 53.30
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-1H-indole-2-carboxamide (CID 134612392) is 5-chloro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-1H-indole-2-carboxamide is COc1ccc(/C=N/NC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1O.
What is the InChIKey of 5-chloro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-1H-indole-2-carboxamide?
The InChIKey is WKCIPTINCREINW-DJKKODMXSA-N. The full InChI is InChI=1S/C17H14ClN3O3/c1-24-16-5-2-10(6-15(16)22)9-19-21-17(23)14-8-11-7-12(18)3-4-13(11)20-14/h2-9,20,22H,1H3,(H,21,23)/b19-9+.
What are the key properties of 5-chloro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-1H-indole-2-carboxamide?
5-chloro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-1H-indole-2-carboxamide has a molecular weight of 343.77 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-1H-indole-2-carboxamide is sourced from PubChem (CID 134612392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).