N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide

C22H22BrN3O3 — CID 136787292

IUPACN-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
SMILESCOc1cc(Br)cc(/C=N\NC(=O)c2ccc3[nH]c4c(c3c2)CC(C)CC4)c1O
InChIInChI=1S/C22H22BrN3O3/c1-12-3-5-18-16(7-12)17-9-13(4-6-19(17)25-18)22(28)26-24-11-14-8-15(23)10-20(29-2)21(14)27/h4,6,8-12,25,27H,3,5,7H2,1-2H3,(H,26,28)/b24-11-
InChIKeyMEJHVCJOGKQGHY-MYKKPKGFSA-N
MW456.34 g/mol
LogP4.53
Rot. Bonds4

About N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide

N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide (PubChem CID 136787292) has the molecular formula C22H22BrN3O3 and a molecular weight of 456.34 g/mol. Its IUPAC name is N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
PubChem CID136787292
Molecular FormulaC22H22BrN3O3
Molecular Weight456.34 g/mol
Exact Mass455.08
IUPAC NameN-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
SMILESCOc1cc(Br)cc(/C=N\NC(=O)c2ccc3[nH]c4c(c3c2)CC(C)CC4)c1O
InChIInChI=1S/C22H22BrN3O3/c1-12-3-5-18-16(7-12)17-9-13(4-6-19(17)25-18)22(28)26-24-11-14-8-15(23)10-20(29-2)21(14)27/h4,6,8-12,25,27H,3,5,7H2,1-2H3,(H,26,28)/b24-11-
InChIKeyMEJHVCJOGKQGHY-MYKKPKGFSA-N
XLogP4.53
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'indol_3yl_alk(461)', '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

N-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 110511116
N-[(Z)-(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 110511110
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 136787307
6-methyl-N-[(Z)-(2-nitrophenyl)methylideneamino]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 110511148
6-methyl-N-[(Z)-(3-propan-2-yloxyphenyl)methylideneamino]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 110511065
(6R)-N-(2-methoxyphenyl)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 26538290
N-[(Z)-(3-ethoxyphenyl)methylideneamino]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 110511136
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136912832
N-[(Z)-(3-chloro-4-propoxyphenyl)methylideneamino]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 110511084
6-methyl-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 110511023
(6R)-N'-(4-methoxybenzoyl)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbohydrazide
CID 92516183
5-bromo-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 136882425

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide?
The IUPAC name of N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide (CID 136787292) is N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide.
What is the SMILES notation for N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide?
The canonical SMILES for N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide is COc1cc(Br)cc(/C=N\NC(=O)c2ccc3[nH]c4c(c3c2)CC(C)CC4)c1O.
What is the InChIKey of N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide?
The InChIKey is MEJHVCJOGKQGHY-MYKKPKGFSA-N. The full InChI is InChI=1S/C22H22BrN3O3/c1-12-3-5-18-16(7-12)17-9-13(4-6-19(17)25-18)22(28)26-24-11-14-8-15(23)10-20(29-2)21(14)27/h4,6,8-12,25,27H,3,5,7H2,1-2H3,(H,26,28)/b24-11-.
What are the key properties of N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide?
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide has a molecular weight of 456.34 g/mol, XLogP of 4.53, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide is sourced from PubChem (CID 136787292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).