N-(3-chloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]-2-oxoacetamide

C29H21ClFN3O3 — CID 110167937

IUPACN-(3-chloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]-2-oxoacetamide
SMILESO=C(Nc1ccncc1Cl)C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C29H21ClFN3O3/c30-25-15-32-13-12-26(25)33-29(36)28(35)24-17-34(16-19-6-8-21(31)9-7-19)27-11-10-22(14-23(24)27)37-18-20-4-2-1-3-5-20/h1-15,17H,16,18H2,(H,32,33,36)
InChIKeyKDIJXPSLAAGCDD-UHFFFAOYSA-N
MW513.96 g/mol
LogP6.28
Rot. Bonds8

About N-(3-chloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]-2-oxoacetamide

N-(3-chloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]-2-oxoacetamide (PubChem CID 110167937) has the molecular formula C29H21ClFN3O3 and a molecular weight of 513.96 g/mol. Its IUPAC name is N-(3-chloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(3-chloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]-2-oxoacetamide
PubChem CID110167937
Molecular FormulaC29H21ClFN3O3
Molecular Weight513.96 g/mol
Exact Mass513.13
IUPAC NameN-(3-chloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]-2-oxoacetamide
SMILESO=C(Nc1ccncc1Cl)C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C29H21ClFN3O3/c30-25-15-32-13-12-26(25)33-29(36)28(35)24-17-34(16-19-6-8-21(31)9-7-19)27-11-10-22(14-23(24)27)37-18-20-4-2-1-3-5-20/h1-15,17H,16,18H2,(H,32,33,36)
InChIKeyKDIJXPSLAAGCDD-UHFFFAOYSA-N
XLogP6.28
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.96
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]ethane-1,2-dione
CID 110169325
dipotassium;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]-2-oxoacetamide;carbonate
CID 157152632
N-(3-chloro-4-pyridinyl)-2-[5-hydroxy-1-[(4-methylphenyl)methyl]indol-3-yl]-2-oxoacetamide
CID 58806260
[3-[2-[(3,5-dichloro-4-pyridinyl)amino]-2-oxoacetyl]-1-[(4-fluorophenyl)methyl]indol-5-yl] acetate
CID 15429129
N-(2,6-dichlorophenyl)-2-[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-2-oxoacetamide
CID 110167918
N-(3,5-dichloro-2-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide
CID 91341102
2-[1-benzyl-5-[3-[3-[(4-fluorophenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid
CID 122183561
1-benzyl-5-phenylmethoxy-N-(1,3-thiazol-2-yl)indole-3-carboxamide
CID 59513975
2-[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide
CID 25144411
2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]acetaldehyde
CID 174442513
2-[1-[(4-chlorophenyl)methyl]-5-hydroxyindol-3-yl]-N-(3,5-dichloro-4-pyridinyl)-2-oxoacetamide
CID 110167947
ethyl N-[[1-[(4-fluorophenyl)methyl]-3-[2-oxo-2-(pyridin-4-ylamino)acetyl]indol-5-yl]methyl]carbamate
CID 11540127

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]-2-oxoacetamide?
The IUPAC name of N-(3-chloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]-2-oxoacetamide (CID 110167937) is N-(3-chloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]-2-oxoacetamide.
What is the SMILES notation for N-(3-chloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]-2-oxoacetamide?
The canonical SMILES for N-(3-chloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]-2-oxoacetamide is O=C(Nc1ccncc1Cl)C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(OCc3ccccc3)cc12.
What is the InChIKey of N-(3-chloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]-2-oxoacetamide?
The InChIKey is KDIJXPSLAAGCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClFN3O3/c30-25-15-32-13-12-26(25)33-29(36)28(35)24-17-34(16-19-6-8-21(31)9-7-19)27-11-10-22(14-23(24)27)37-18-20-4-2-1-3-5-20/h1-15,17H,16,18H2,(H,32,33,36).
What are the key properties of N-(3-chloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]-2-oxoacetamide?
N-(3-chloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]-2-oxoacetamide has a molecular weight of 513.96 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]-2-oxoacetamide is sourced from PubChem (CID 110167937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).