N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide

C20H18N4O3 — CID 135517133

IUPACN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2[nH]nc3c2CCc2ccccc2-3)ccc1O
InChIInChI=1S/C20H18N4O3/c1-27-17-10-12(6-9-16(17)25)11-21-24-20(26)19-15-8-7-13-4-2-3-5-14(13)18(15)22-23-19/h2-6,9-11,25H,7-8H2,1H3,(H,22,23)(H,24,26)/b21-11+
InChIKeyKSCIEIHGIPQDBQ-SRZZPIQSSA-N
MW362.39 g/mol
LogP2.65
Rot. Bonds4

About N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide

N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide (PubChem CID 135517133) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
PubChem CID135517133
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2[nH]nc3c2CCc2ccccc2-3)ccc1O
InChIInChI=1S/C20H18N4O3/c1-27-17-10-12(6-9-16(17)25)11-21-24-20(26)19-15-8-7-13-4-2-3-5-14(13)18(15)22-23-19/h2-6,9-11,25H,7-8H2,1H3,(H,22,23)(H,24,26)/b21-11+
InChIKeyKSCIEIHGIPQDBQ-SRZZPIQSSA-N
XLogP2.65
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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 N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The IUPAC name of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide (CID 135517133) is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide is COc1cc(/C=N/NC(=O)c2[nH]nc3c2CCc2ccccc2-3)ccc1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The InChIKey is KSCIEIHGIPQDBQ-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-27-17-10-12(6-9-16(17)25)11-21-24-20(26)19-15-8-7-13-4-2-3-5-14(13)18(15)22-23-19/h2-6,9-11,25H,7-8H2,1H3,(H,22,23)(H,24,26)/b21-11+.
What are the key properties of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide has a molecular weight of 362.39 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide is sourced from PubChem (CID 135517133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).