N-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-1-methylindole-2-carboxamide

C20H19Cl2N3O2 — CID 110526822

IUPACN-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-1-methylindole-2-carboxamide
SMILESCCCOc1c(Cl)cc(/C=N/NC(=O)c2cc3ccccc3n2C)cc1Cl
InChIInChI=1S/C20H19Cl2N3O2/c1-3-8-27-19-15(21)9-13(10-16(19)22)12-23-24-20(26)18-11-14-6-4-5-7-17(14)25(18)2/h4-7,9-12H,3,8H2,1-2H3,(H,24,26)/b23-12+
InChIKeyVQOCHAKLXYVOCB-FSJBWODESA-N
MW404.30 g/mol
LogP5.04
Rot. Bonds6

About N-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-1-methylindole-2-carboxamide

N-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-1-methylindole-2-carboxamide (PubChem CID 110526822) has the molecular formula C20H19Cl2N3O2 and a molecular weight of 404.30 g/mol. Its IUPAC name is N-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-1-methylindole-2-carboxamide
PubChem CID110526822
Molecular FormulaC20H19Cl2N3O2
Molecular Weight404.30 g/mol
Exact Mass403.09
IUPAC NameN-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-1-methylindole-2-carboxamide
SMILESCCCOc1c(Cl)cc(/C=N/NC(=O)c2cc3ccccc3n2C)cc1Cl
InChIInChI=1S/C20H19Cl2N3O2/c1-3-8-27-19-15(21)9-13(10-16(19)22)12-23-24-20(26)18-11-14-6-4-5-7-17(14)25(18)2/h4-7,9-12H,3,8H2,1-2H3,(H,24,26)/b23-12+
InChIKeyVQOCHAKLXYVOCB-FSJBWODESA-N
XLogP5.04
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.30
LogP ≤ 55.04
H-Bond Donors ≤ 51
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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Related Compounds

N-[(E)-(3,5-dimethoxy-4-propoxyphenyl)methylideneamino]-1-methylindole-2-carboxamide
CID 110526723
N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylindole-2-carboxamide
CID 110526834
N-[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-1-methylindole-2-carboxamide
CID 110526800
N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-1-methylindole-2-carboxamide
CID 110526735
1-methyl-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]indole-2-carboxamide
CID 110526774
N-[(E)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-1-methylindole-2-carboxamide
CID 110526717
N-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-fluorobenzamide
CID 9235761
1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea
CID 110508577
N-[(E)-(5-bromo-2,3-dimethoxyphenyl)methylideneamino]-1-methylindole-2-carboxamide
CID 110526746
N-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-phenylacetamide
CID 110515314
N-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 3752024
N-[(Z)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-chlorobenzamide
CID 110509267

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-1-methylindole-2-carboxamide?
The IUPAC name of N-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-1-methylindole-2-carboxamide (CID 110526822) is N-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-1-methylindole-2-carboxamide?
The canonical SMILES for N-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-1-methylindole-2-carboxamide is CCCOc1c(Cl)cc(/C=N/NC(=O)c2cc3ccccc3n2C)cc1Cl.
What is the InChIKey of N-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-1-methylindole-2-carboxamide?
The InChIKey is VQOCHAKLXYVOCB-FSJBWODESA-N. The full InChI is InChI=1S/C20H19Cl2N3O2/c1-3-8-27-19-15(21)9-13(10-16(19)22)12-23-24-20(26)18-11-14-6-4-5-7-17(14)25(18)2/h4-7,9-12H,3,8H2,1-2H3,(H,24,26)/b23-12+.
What are the key properties of N-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-1-methylindole-2-carboxamide?
N-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-1-methylindole-2-carboxamide has a molecular weight of 404.30 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-1-methylindole-2-carboxamide is sourced from PubChem (CID 110526822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).