2-chloro-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzamide

C17H14ClN3O — CID 23476934

IUPAC2-chloro-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzamide
SMILESCn1cc(/C=N/NC(=O)c2ccccc2Cl)c2ccccc21
InChIInChI=1S/C17H14ClN3O/c1-21-11-12(13-6-3-5-9-16(13)21)10-19-20-17(22)14-7-2-4-8-15(14)18/h2-11H,1H3,(H,20,22)/b19-10+
InChIKeyRFGYTRRCILLSHM-VXLYETTFSA-N
MW311.77 g/mol
LogP3.60
Rot. Bonds3

About 2-chloro-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzamide

2-chloro-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzamide (PubChem CID 23476934) has the molecular formula C17H14ClN3O and a molecular weight of 311.77 g/mol. Its IUPAC name is 2-chloro-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzamide
PubChem CID23476934
Molecular FormulaC17H14ClN3O
Molecular Weight311.77 g/mol
Exact Mass311.08
IUPAC Name2-chloro-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzamide
SMILESCn1cc(/C=N/NC(=O)c2ccccc2Cl)c2ccccc21
InChIInChI=1S/C17H14ClN3O/c1-21-11-12(13-6-3-5-9-16(13)21)10-19-20-17(22)14-7-2-4-8-15(14)18/h2-11H,1H3,(H,20,22)/b19-10+
InChIKeyRFGYTRRCILLSHM-VXLYETTFSA-N
XLogP3.60
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.60
H-Bond Donors ≤ 51
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

N-[(E)-(1-methylindol-3-yl)methylideneamino]-1H-indole-3-carboxamide
CID 6878706
[(Z)-(1-methylindol-3-yl)methylideneamino]urea
CID 5407269
4-iodo-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzamide
CID 53371356
2-chloro-N-[1-[4-(diethylamino)phenyl]-3-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3098276
N-[(Z)-(1-methylindol-3-yl)methylideneamino]-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 110524057
2-methyl-N-[(Z)-(1-methylindol-3-yl)methylideneamino]naphthalene-1-carboxamide
CID 110524912
1-(2,6-dichlorophenyl)-N-[(E)-(1-methylindol-3-yl)methylideneamino]methanamine
CID 19060080
2-chloro-N-[(Z)-(1-hydroxynaphthalen-2-yl)methylideneamino]benzamide
CID 135782033
1-(3-chlorophenyl)-3-[(Z)-(1-methylindol-3-yl)methylideneamino]urea
CID 110537286
2-chloro-N-[(2-methylphenyl)methylideneamino]benzamide
CID 775121
N-[(E)-(1-methylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
CID 45109248
3-chloro-N-[2-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3916491

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzamide?
The IUPAC name of 2-chloro-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzamide (CID 23476934) is 2-chloro-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzamide.
What is the SMILES notation for 2-chloro-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzamide?
The canonical SMILES for 2-chloro-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzamide is Cn1cc(/C=N/NC(=O)c2ccccc2Cl)c2ccccc21.
What is the InChIKey of 2-chloro-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzamide?
The InChIKey is RFGYTRRCILLSHM-VXLYETTFSA-N. The full InChI is InChI=1S/C17H14ClN3O/c1-21-11-12(13-6-3-5-9-16(13)21)10-19-20-17(22)14-7-2-4-8-15(14)18/h2-11H,1H3,(H,20,22)/b19-10+.
What are the key properties of 2-chloro-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzamide?
2-chloro-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzamide has a molecular weight of 311.77 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzamide is sourced from PubChem (CID 23476934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).