1-(3-chloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]ethane-1,2-dione

C29H20ClFN2O3 — CID 110169325

IUPAC1-(3-chloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(OCc3ccccc3)cc12)c1ccncc1Cl
InChIInChI=1S/C29H20ClFN2O3/c30-26-15-32-13-12-23(26)28(34)29(35)25-17-33(16-19-6-8-21(31)9-7-19)27-11-10-22(14-24(25)27)36-18-20-4-2-1-3-5-20/h1-15,17H,16,18H2
InChIKeyZXYHUHXMZZAMMG-UHFFFAOYSA-N
MW498.94 g/mol
LogP6.52
Rot. Bonds8

About 1-(3-chloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]ethane-1,2-dione

1-(3-chloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]ethane-1,2-dione (PubChem CID 110169325) has the molecular formula C29H20ClFN2O3 and a molecular weight of 498.94 g/mol. Its IUPAC name is 1-(3-chloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(3-chloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]ethane-1,2-dione
PubChem CID110169325
Molecular FormulaC29H20ClFN2O3
Molecular Weight498.94 g/mol
Exact Mass498.11
IUPAC Name1-(3-chloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(OCc3ccccc3)cc12)c1ccncc1Cl
InChIInChI=1S/C29H20ClFN2O3/c30-26-15-32-13-12-23(26)28(34)29(35)25-17-33(16-19-6-8-21(31)9-7-19)27-11-10-22(14-24(25)27)36-18-20-4-2-1-3-5-20/h1-15,17H,16,18H2
InChIKeyZXYHUHXMZZAMMG-UHFFFAOYSA-N
XLogP6.52
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.94
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-(3-chloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]ethane-1,2-dione with MolForge

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Related Compounds

N-(3-chloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]-2-oxoacetamide
CID 110167937
dipotassium;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]-2-oxoacetamide;carbonate
CID 157152632
2-[1-benzyl-5-[3-[3-[(4-fluorophenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid
CID 122183561
2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]acetaldehyde
CID 174442513
[3-[2-[(3,5-dichloro-4-pyridinyl)amino]-2-oxoacetyl]-1-[(4-fluorophenyl)methyl]indol-5-yl] acetate
CID 15429129
1-benzyl-5-phenylmethoxy-N-(1,3-thiazol-2-yl)indole-3-carboxamide
CID 59513975
2-[4-[[3-(naphthalene-1-carbonyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]acetic acid
CID 10346756
N-(2,6-dichlorophenyl)-2-[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-2-oxoacetamide
CID 110167918
2-[1-benzyl-5-(trifluoromethoxy)indol-3-yl]-2-oxoacetic acid
CID 10133300
1-[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]ethanone
CID 11580237
N-(3,5-dichloro-2-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide
CID 91341102
1-[(4-fluorophenyl)methyl]-4-phenylmethoxyindole-3-carboxylic acid
CID 21079394

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]ethane-1,2-dione?
The IUPAC name of 1-(3-chloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]ethane-1,2-dione (CID 110169325) is 1-(3-chloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(3-chloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-(3-chloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]ethane-1,2-dione is O=C(C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(OCc3ccccc3)cc12)c1ccncc1Cl.
What is the InChIKey of 1-(3-chloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]ethane-1,2-dione?
The InChIKey is ZXYHUHXMZZAMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClFN2O3/c30-26-15-32-13-12-23(26)28(34)29(35)25-17-33(16-19-6-8-21(31)9-7-19)27-11-10-22(14-24(25)27)36-18-20-4-2-1-3-5-20/h1-15,17H,16,18H2.
What are the key properties of 1-(3-chloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]ethane-1,2-dione?
1-(3-chloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]ethane-1,2-dione has a molecular weight of 498.94 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]ethane-1,2-dione is sourced from PubChem (CID 110169325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).