3,5-dibromo-N-[(Z)-1H-indol-3-ylmethylideneamino]-4-methoxybenzamide

C17H13Br2N3O2 — CID 136783661

IUPAC3,5-dibromo-N-[(Z)-1H-indol-3-ylmethylideneamino]-4-methoxybenzamide
SMILESCOc1c(Br)cc(C(=O)N/N=C\c2c[nH]c3ccccc23)cc1Br
InChIInChI=1S/C17H13Br2N3O2/c1-24-16-13(18)6-10(7-14(16)19)17(23)22-21-9-11-8-20-15-5-3-2-4-12(11)15/h2-9,20H,1H3,(H,22,23)/b21-9-
InChIKeyPPNSVRBAEBSBGM-NKVSQWTQSA-N
MW451.12 g/mol
LogP4.47
Rot. Bonds4

About 3,5-dibromo-N-[(Z)-1H-indol-3-ylmethylideneamino]-4-methoxybenzamide

3,5-dibromo-N-[(Z)-1H-indol-3-ylmethylideneamino]-4-methoxybenzamide (PubChem CID 136783661) has the molecular formula C17H13Br2N3O2 and a molecular weight of 451.12 g/mol. Its IUPAC name is 3,5-dibromo-N-[(Z)-1H-indol-3-ylmethylideneamino]-4-methoxybenzamide.

Molecular Properties

Compound Name3,5-dibromo-N-[(Z)-1H-indol-3-ylmethylideneamino]-4-methoxybenzamide
PubChem CID136783661
Molecular FormulaC17H13Br2N3O2
Molecular Weight451.12 g/mol
Exact Mass448.94
IUPAC Name3,5-dibromo-N-[(Z)-1H-indol-3-ylmethylideneamino]-4-methoxybenzamide
SMILESCOc1c(Br)cc(C(=O)N/N=C\c2c[nH]c3ccccc23)cc1Br
InChIInChI=1S/C17H13Br2N3O2/c1-24-16-13(18)6-10(7-14(16)19)17(23)22-21-9-11-8-20-15-5-3-2-4-12(11)15/h2-9,20H,1H3,(H,22,23)/b21-9-
InChIKeyPPNSVRBAEBSBGM-NKVSQWTQSA-N
XLogP4.47
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.12
LogP ≤ 54.47
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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Related Compounds

3-bromo-N-(1H-indol-3-ylmethylideneamino)-4-methoxybenzamide
CID 5153685
N-(1H-indol-3-ylmethylideneamino)-3,5-dimethoxybenzamide
CID 966844
N-[(E)-1H-indol-3-ylmethylideneamino]-3-methoxybenzamide
CID 135458765
N-(1H-indol-3-ylmethylideneamino)benzamide
CID 678357
N-[(E)-1H-indol-3-ylmethylideneamino]-3-methylbenzamide
CID 135604376
N-[(E)-1H-indol-3-ylmethylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 135715615
4-bromo-N-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]benzamide
CID 135606782
3-chloro-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide
CID 135472516
N-(1H-indol-3-ylmethylideneamino)pyridine-4-carboxamide
CID 5488
4-amino-N-[(Z)-1H-indol-3-ylmethylideneamino]benzamide
CID 136851986
5-bromo-2-hydroxy-N-[(Z)-1H-indol-3-ylmethylideneamino]benzamide
CID 136711415
3-[(3-bromobenzoyl)amino]-N-[(Z)-1H-indol-3-ylmethylideneamino]benzamide
CID 136897265

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-N-[(Z)-1H-indol-3-ylmethylideneamino]-4-methoxybenzamide?
The IUPAC name of 3,5-dibromo-N-[(Z)-1H-indol-3-ylmethylideneamino]-4-methoxybenzamide (CID 136783661) is 3,5-dibromo-N-[(Z)-1H-indol-3-ylmethylideneamino]-4-methoxybenzamide.
What is the SMILES notation for 3,5-dibromo-N-[(Z)-1H-indol-3-ylmethylideneamino]-4-methoxybenzamide?
The canonical SMILES for 3,5-dibromo-N-[(Z)-1H-indol-3-ylmethylideneamino]-4-methoxybenzamide is COc1c(Br)cc(C(=O)N/N=C\c2c[nH]c3ccccc23)cc1Br.
What is the InChIKey of 3,5-dibromo-N-[(Z)-1H-indol-3-ylmethylideneamino]-4-methoxybenzamide?
The InChIKey is PPNSVRBAEBSBGM-NKVSQWTQSA-N. The full InChI is InChI=1S/C17H13Br2N3O2/c1-24-16-13(18)6-10(7-14(16)19)17(23)22-21-9-11-8-20-15-5-3-2-4-12(11)15/h2-9,20H,1H3,(H,22,23)/b21-9-.
What are the key properties of 3,5-dibromo-N-[(Z)-1H-indol-3-ylmethylideneamino]-4-methoxybenzamide?
3,5-dibromo-N-[(Z)-1H-indol-3-ylmethylideneamino]-4-methoxybenzamide has a molecular weight of 451.12 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-N-[(Z)-1H-indol-3-ylmethylideneamino]-4-methoxybenzamide is sourced from PubChem (CID 136783661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).