1-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione

C20H14ClFN4O2 — CID 90943450

IUPAC1-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione
SMILESO=C(CC(=O)c1cn(Cc2ccc(F)cc2)c2cc(Cl)ccc12)c1ncn[nH]1
InChIInChI=1S/C20H14ClFN4O2/c21-13-3-6-15-16(18(27)8-19(28)20-23-11-24-25-20)10-26(17(15)7-13)9-12-1-4-14(22)5-2-12/h1-7,10-11H,8-9H2,(H,23,24,25)
InChIKeyPCSLMGYZCRMZDY-UHFFFAOYSA-N
MW396.81 g/mol
LogP4.06
Rot. Bonds6

About 1-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione

1-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione (PubChem CID 90943450) has the molecular formula C20H14ClFN4O2 and a molecular weight of 396.81 g/mol. Its IUPAC name is 1-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione
PubChem CID90943450
Molecular FormulaC20H14ClFN4O2
Molecular Weight396.81 g/mol
Exact Mass396.08
IUPAC Name1-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione
SMILESO=C(CC(=O)c1cn(Cc2ccc(F)cc2)c2cc(Cl)ccc12)c1ncn[nH]1
InChIInChI=1S/C20H14ClFN4O2/c21-13-3-6-15-16(18(27)8-19(28)20-23-11-24-25-20)10-26(17(15)7-13)9-12-1-4-14(22)5-2-12/h1-7,10-11H,8-9H2,(H,23,24,25)
InChIKeyPCSLMGYZCRMZDY-UHFFFAOYSA-N
XLogP4.06
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.81
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione?
The IUPAC name of 1-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione (CID 90943450) is 1-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione.
What is the SMILES notation for 1-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione?
The canonical SMILES for 1-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione is O=C(CC(=O)c1cn(Cc2ccc(F)cc2)c2cc(Cl)ccc12)c1ncn[nH]1.
What is the InChIKey of 1-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione?
The InChIKey is PCSLMGYZCRMZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4O2/c21-13-3-6-15-16(18(27)8-19(28)20-23-11-24-25-20)10-26(17(15)7-13)9-12-1-4-14(22)5-2-12/h1-7,10-11H,8-9H2,(H,23,24,25).
What are the key properties of 1-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione?
1-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione has a molecular weight of 396.81 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione is sourced from PubChem (CID 90943450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).