1-(chloromethyl)-4-fluorobenzene;1-[(4-fluorophenyl)methyl]indole;2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;4-methylpyridine

C50H41ClF3N5O2 — CID 91077289

IUPAC1-(chloromethyl)-4-fluorobenzene;1-[(4-fluorophenyl)methyl]indole;2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;4-methylpyridine
SMILESCc1ccncc1.Fc1ccc(CCl)cc1.Fc1ccc(Cn2ccc3ccccc32)cc1.O=C(Nc1ccncc1)C(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C22H16FN3O2.C15H12FN.C7H6ClF.C6H7N/c23-16-7-5-15(6-8-16)13-26-14-19(18-3-1-2-4-20(18)26)21(27)22(28)25-17-9-11-24-12-10-17;16-14-7-5-12(6-8-14)11-17-10-9-13-3-1-2-4-15(13)17;8-5-6-1-3-7(9)4-2-6;1-6-2-4-7-5-3-6/h1-12,14H,13H2,(H,24,25,28);1-10H,11H2;1-4H,5H2;2-5H,1H3
InChIKeyVKMULMUMNGKDPZ-UHFFFAOYSA-N
MW836.36 g/mol
LogP11.83
Rot. Bonds8

About 1-(chloromethyl)-4-fluorobenzene;1-[(4-fluorophenyl)methyl]indole;2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;4-methylpyridine

1-(chloromethyl)-4-fluorobenzene;1-[(4-fluorophenyl)methyl]indole;2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;4-methylpyridine (PubChem CID 91077289) has the molecular formula C50H41ClF3N5O2 and a molecular weight of 836.36 g/mol. Its IUPAC name is 1-(chloromethyl)-4-fluorobenzene;1-[(4-fluorophenyl)methyl]indole;2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;4-methylpyridine.

Molecular Properties

Compound Name1-(chloromethyl)-4-fluorobenzene;1-[(4-fluorophenyl)methyl]indole;2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;4-methylpyridine
PubChem CID91077289
Molecular FormulaC50H41ClF3N5O2
Molecular Weight836.36 g/mol
Exact Mass835.29
IUPAC Name1-(chloromethyl)-4-fluorobenzene;1-[(4-fluorophenyl)methyl]indole;2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;4-methylpyridine
SMILESCc1ccncc1.Fc1ccc(CCl)cc1.Fc1ccc(Cn2ccc3ccccc32)cc1.O=C(Nc1ccncc1)C(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C22H16FN3O2.C15H12FN.C7H6ClF.C6H7N/c23-16-7-5-15(6-8-16)13-26-14-19(18-3-1-2-4-20(18)26)21(27)22(28)25-17-9-11-24-12-10-17;16-14-7-5-12(6-8-14)11-17-10-9-13-3-1-2-4-15(13)17;8-5-6-1-3-7(9)4-2-6;1-6-2-4-7-5-3-6/h1-12,14H,13H2,(H,24,25,28);1-10H,11H2;1-4H,5H2;2-5H,1H3
InChIKeyVKMULMUMNGKDPZ-UHFFFAOYSA-N
XLogP11.83
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.36
LogP ≤ 511.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetamide
CID 46227998
1-[(4-chlorophenyl)methyl]indole;2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide
CID 159566693
1-(chloromethyl)-4-methylbenzene;1-[(4-chlorophenyl)methyl]indole;2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2-methylquinolin-6-yl)-2-oxoacetamide;1H-indole;2-methylquinolin-6-amine
CID 158177256
ethyl N-[[1-[(4-fluorophenyl)methyl]-3-[2-oxo-2-(pyridin-4-ylamino)acetyl]indol-5-yl]methyl]carbamate
CID 11540127
2-(1-benzylindol-3-yl)-N-(4-methoxyphenyl)-2-oxoacetamide
CID 155797600
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(4-methoxyphenyl)-2-oxoacetamide
CID 5147141
2-[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide
CID 25144411
2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-2-oxo-N-quinolin-6-ylacetamide
CID 23397135
4-[[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]benzamide
CID 10181188
1-[1-[(4-fluorophenyl)methyl]indol-3-yl]propan-1-one
CID 955251
2-[1-(2-fluorophenyl)indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide
CID 46227989
N-(2,6-dichlorophenyl)-2-[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-2-oxoacetamide
CID 110167918

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-fluorobenzene;1-[(4-fluorophenyl)methyl]indole;2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;4-methylpyridine?
The IUPAC name of 1-(chloromethyl)-4-fluorobenzene;1-[(4-fluorophenyl)methyl]indole;2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;4-methylpyridine (CID 91077289) is 1-(chloromethyl)-4-fluorobenzene;1-[(4-fluorophenyl)methyl]indole;2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;4-methylpyridine.
What is the SMILES notation for 1-(chloromethyl)-4-fluorobenzene;1-[(4-fluorophenyl)methyl]indole;2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;4-methylpyridine?
The canonical SMILES for 1-(chloromethyl)-4-fluorobenzene;1-[(4-fluorophenyl)methyl]indole;2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;4-methylpyridine is Cc1ccncc1.Fc1ccc(CCl)cc1.Fc1ccc(Cn2ccc3ccccc32)cc1.O=C(Nc1ccncc1)C(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12.
What is the InChIKey of 1-(chloromethyl)-4-fluorobenzene;1-[(4-fluorophenyl)methyl]indole;2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;4-methylpyridine?
The InChIKey is VKMULMUMNGKDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O2.C15H12FN.C7H6ClF.C6H7N/c23-16-7-5-15(6-8-16)13-26-14-19(18-3-1-2-4-20(18)26)21(27)22(28)25-17-9-11-24-12-10-17;16-14-7-5-12(6-8-14)11-17-10-9-13-3-1-2-4-15(13)17;8-5-6-1-3-7(9)4-2-6;1-6-2-4-7-5-3-6/h1-12,14H,13H2,(H,24,25,28);1-10H,11H2;1-4H,5H2;2-5H,1H3.
What are the key properties of 1-(chloromethyl)-4-fluorobenzene;1-[(4-fluorophenyl)methyl]indole;2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;4-methylpyridine?
1-(chloromethyl)-4-fluorobenzene;1-[(4-fluorophenyl)methyl]indole;2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;4-methylpyridine has a molecular weight of 836.36 g/mol, XLogP of 11.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-fluorobenzene;1-[(4-fluorophenyl)methyl]indole;2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;4-methylpyridine is sourced from PubChem (CID 91077289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).