naphthalen-1-yl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate

C26H18FNO2 — CID 119025888

IUPACnaphthalen-1-yl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate
SMILESO=C(Oc1cccc2ccccc12)c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C26H18FNO2/c27-20-14-12-18(13-15-20)16-28-17-23(22-9-3-4-10-24(22)28)26(29)30-25-11-5-7-19-6-1-2-8-21(19)25/h1-15,17H,16H2
InChIKeyRCEKSVIFQKKFLS-UHFFFAOYSA-N
MW395.43 g/mol
LogP6.20
Rot. Bonds4

About naphthalen-1-yl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate

naphthalen-1-yl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate (PubChem CID 119025888) has the molecular formula C26H18FNO2 and a molecular weight of 395.43 g/mol. Its IUPAC name is naphthalen-1-yl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate.

Molecular Properties

Compound Namenaphthalen-1-yl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate
PubChem CID119025888
Molecular FormulaC26H18FNO2
Molecular Weight395.43 g/mol
Exact Mass395.13
IUPAC Namenaphthalen-1-yl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate
SMILESO=C(Oc1cccc2ccccc12)c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C26H18FNO2/c27-20-14-12-18(13-15-20)16-28-17-23(22-9-3-4-10-24(22)28)26(29)30-25-11-5-7-19-6-1-2-8-21(19)25/h1-15,17H,16H2
InChIKeyRCEKSVIFQKKFLS-UHFFFAOYSA-N
XLogP6.20
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.43
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate?
The IUPAC name of naphthalen-1-yl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate (CID 119025888) is naphthalen-1-yl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate.
What is the SMILES notation for naphthalen-1-yl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate?
The canonical SMILES for naphthalen-1-yl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate is O=C(Oc1cccc2ccccc12)c1cn(Cc2ccc(F)cc2)c2ccccc12.
What is the InChIKey of naphthalen-1-yl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate?
The InChIKey is RCEKSVIFQKKFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FNO2/c27-20-14-12-18(13-15-20)16-28-17-23(22-9-3-4-10-24(22)28)26(29)30-25-11-5-7-19-6-1-2-8-21(19)25/h1-15,17H,16H2.
What are the key properties of naphthalen-1-yl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate?
naphthalen-1-yl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate has a molecular weight of 395.43 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl 1-[(4-fluorophenyl)methyl]indole-3-carboxylate is sourced from PubChem (CID 119025888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).