5-bromo-N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxybenzamide

C19H15BrN4O2 — CID 3902077

IUPAC5-bromo-N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)NN=Cc1cn(CC#N)c2ccccc12
InChIInChI=1S/C19H15BrN4O2/c1-26-18-7-6-14(20)10-16(18)19(25)23-22-11-13-12-24(9-8-21)17-5-3-2-4-15(13)17/h2-7,10-12H,9H2,1H3,(H,23,25)
InChIKeyOHSVFNKPKSFGDT-UHFFFAOYSA-N
MW411.26 g/mol
LogP3.70
Rot. Bonds5

About 5-bromo-N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxybenzamide

5-bromo-N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxybenzamide (PubChem CID 3902077) has the molecular formula C19H15BrN4O2 and a molecular weight of 411.26 g/mol. Its IUPAC name is 5-bromo-N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxybenzamide
PubChem CID3902077
Molecular FormulaC19H15BrN4O2
Molecular Weight411.26 g/mol
Exact Mass410.04
IUPAC Name5-bromo-N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)NN=Cc1cn(CC#N)c2ccccc12
InChIInChI=1S/C19H15BrN4O2/c1-26-18-7-6-14(20)10-16(18)19(25)23-22-11-13-12-24(9-8-21)17-5-3-2-4-15(13)17/h2-7,10-12H,9H2,1H3,(H,23,25)
InChIKeyOHSVFNKPKSFGDT-UHFFFAOYSA-N
XLogP3.70
TPSA79.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.26
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxy-4-methylbenzamide
CID 3983888
5,7-dibromo-N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21376065
N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]naphthalene-2-carboxamide
CID 3429535
N-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 4665748
5-bromo-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-methoxybenzamide
CID 136815793
2,4-dimethoxy-N-[(1-prop-2-enylindol-3-yl)methylideneamino]benzamide
CID 4595988
5-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-methoxybenzamide
CID 137227559
5-bromo-2-ethoxy-N-[(2-methoxyphenyl)methylideneamino]benzamide
CID 4101486
N-[[1-(3-amino-3-oxopropyl)indol-3-yl]methylideneamino]-2,4-dimethoxybenzamide
CID 3973281
2-hydroxy-N-[(Z)-(1-prop-2-ynylindol-3-yl)methylideneamino]benzamide
CID 126378231
N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-fluorobenzamide
CID 6009117
5-bromo-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-methoxybenzamide
CID 5213749

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxybenzamide?
The IUPAC name of 5-bromo-N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxybenzamide (CID 3902077) is 5-bromo-N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxybenzamide.
What is the SMILES notation for 5-bromo-N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxybenzamide?
The canonical SMILES for 5-bromo-N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxybenzamide is COc1ccc(Br)cc1C(=O)NN=Cc1cn(CC#N)c2ccccc12.
What is the InChIKey of 5-bromo-N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxybenzamide?
The InChIKey is OHSVFNKPKSFGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O2/c1-26-18-7-6-14(20)10-16(18)19(25)23-22-11-13-12-24(9-8-21)17-5-3-2-4-15(13)17/h2-7,10-12H,9H2,1H3,(H,23,25).
What are the key properties of 5-bromo-N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxybenzamide?
5-bromo-N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxybenzamide has a molecular weight of 411.26 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxybenzamide is sourced from PubChem (CID 3902077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).