N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-4-propoxybenzamide

C19H18BrN3O2 — CID 135419820

IUPACN-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C19H18BrN3O2/c1-2-9-25-16-6-3-13(4-7-16)19(24)23-22-12-14-11-21-18-8-5-15(20)10-17(14)18/h3-8,10-12,21H,2,9H2,1H3,(H,23,24)/b22-12+
InChIKeyUIPRUYSVLPAJQZ-WSDLNYQXSA-N
MW400.28 g/mol
LogP4.48
Rot. Bonds6

About N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-4-propoxybenzamide

N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-4-propoxybenzamide (PubChem CID 135419820) has the molecular formula C19H18BrN3O2 and a molecular weight of 400.28 g/mol. Its IUPAC name is N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-4-propoxybenzamide
PubChem CID135419820
Molecular FormulaC19H18BrN3O2
Molecular Weight400.28 g/mol
Exact Mass399.06
IUPAC NameN-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C19H18BrN3O2/c1-2-9-25-16-6-3-13(4-7-16)19(24)23-22-12-14-11-21-18-8-5-15(20)10-17(14)18/h3-8,10-12,21H,2,9H2,1H3,(H,23,24)/b22-12+
InChIKeyUIPRUYSVLPAJQZ-WSDLNYQXSA-N
XLogP4.48
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-4-propoxybenzamide?
The IUPAC name of N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-4-propoxybenzamide (CID 135419820) is N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-4-propoxybenzamide.
What is the SMILES notation for N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-4-propoxybenzamide?
The canonical SMILES for N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C/c2c[nH]c3ccc(Br)cc23)cc1.
What is the InChIKey of N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-4-propoxybenzamide?
The InChIKey is UIPRUYSVLPAJQZ-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H18BrN3O2/c1-2-9-25-16-6-3-13(4-7-16)19(24)23-22-12-14-11-21-18-8-5-15(20)10-17(14)18/h3-8,10-12,21H,2,9H2,1H3,(H,23,24)/b22-12+.
What are the key properties of N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-4-propoxybenzamide?
N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-4-propoxybenzamide has a molecular weight of 400.28 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-4-propoxybenzamide is sourced from PubChem (CID 135419820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).