5-[3-(4-fluorophenyl)-6-(2-methylpiperidin-1-yl)benzo[f]chromen-3-yl]-2,3-dihydro-1H-indole

C33H31FN2O — CID 15375396

IUPAC5-[3-(4-fluorophenyl)-6-(2-methylpiperidin-1-yl)benzo[f]chromen-3-yl]-2,3-dihydro-1H-indole
SMILESCC1CCCCN1c1cc2c(c3ccccc13)C=CC(c1ccc(F)cc1)(c1ccc3c(c1)CCN3)O2
InChIInChI=1S/C33H31FN2O/c1-22-6-4-5-19-36(22)31-21-32-29(27-7-2-3-8-28(27)31)15-17-33(37-32,24-9-12-26(34)13-10-24)25-11-14-30-23(20-25)16-18-35-30/h2-3,7-15,17,20-22,35H,4-6,16,18-19H2,1H3
InChIKeyJEDDQVAWXPTTIY-UHFFFAOYSA-N
MW490.62 g/mol
LogP7.68
Rot. Bonds3

About 5-[3-(4-fluorophenyl)-6-(2-methylpiperidin-1-yl)benzo[f]chromen-3-yl]-2,3-dihydro-1H-indole

5-[3-(4-fluorophenyl)-6-(2-methylpiperidin-1-yl)benzo[f]chromen-3-yl]-2,3-dihydro-1H-indole (PubChem CID 15375396) has the molecular formula C33H31FN2O and a molecular weight of 490.62 g/mol. Its IUPAC name is 5-[3-(4-fluorophenyl)-6-(2-methylpiperidin-1-yl)benzo[f]chromen-3-yl]-2,3-dihydro-1H-indole.

Molecular Properties

Compound Name5-[3-(4-fluorophenyl)-6-(2-methylpiperidin-1-yl)benzo[f]chromen-3-yl]-2,3-dihydro-1H-indole
PubChem CID15375396
Molecular FormulaC33H31FN2O
Molecular Weight490.62 g/mol
Exact Mass490.24
IUPAC Name5-[3-(4-fluorophenyl)-6-(2-methylpiperidin-1-yl)benzo[f]chromen-3-yl]-2,3-dihydro-1H-indole
SMILESCC1CCCCN1c1cc2c(c3ccccc13)C=CC(c1ccc(F)cc1)(c1ccc3c(c1)CCN3)O2
InChIInChI=1S/C33H31FN2O/c1-22-6-4-5-19-36(22)31-21-32-29(27-7-2-3-8-28(27)31)15-17-33(37-32,24-9-12-26(34)13-10-24)25-11-14-30-23(20-25)16-18-35-30/h2-3,7-15,17,20-22,35H,4-6,16,18-19H2,1H3
InChIKeyJEDDQVAWXPTTIY-UHFFFAOYSA-N
XLogP7.68
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.62
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-fluorophenyl)-6-(2-methylpiperidin-1-yl)benzo[f]chromen-3-yl]-2,3-dihydro-1H-indole?
The IUPAC name of 5-[3-(4-fluorophenyl)-6-(2-methylpiperidin-1-yl)benzo[f]chromen-3-yl]-2,3-dihydro-1H-indole (CID 15375396) is 5-[3-(4-fluorophenyl)-6-(2-methylpiperidin-1-yl)benzo[f]chromen-3-yl]-2,3-dihydro-1H-indole.
What is the SMILES notation for 5-[3-(4-fluorophenyl)-6-(2-methylpiperidin-1-yl)benzo[f]chromen-3-yl]-2,3-dihydro-1H-indole?
The canonical SMILES for 5-[3-(4-fluorophenyl)-6-(2-methylpiperidin-1-yl)benzo[f]chromen-3-yl]-2,3-dihydro-1H-indole is CC1CCCCN1c1cc2c(c3ccccc13)C=CC(c1ccc(F)cc1)(c1ccc3c(c1)CCN3)O2.
What is the InChIKey of 5-[3-(4-fluorophenyl)-6-(2-methylpiperidin-1-yl)benzo[f]chromen-3-yl]-2,3-dihydro-1H-indole?
The InChIKey is JEDDQVAWXPTTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN2O/c1-22-6-4-5-19-36(22)31-21-32-29(27-7-2-3-8-28(27)31)15-17-33(37-32,24-9-12-26(34)13-10-24)25-11-14-30-23(20-25)16-18-35-30/h2-3,7-15,17,20-22,35H,4-6,16,18-19H2,1H3.
What are the key properties of 5-[3-(4-fluorophenyl)-6-(2-methylpiperidin-1-yl)benzo[f]chromen-3-yl]-2,3-dihydro-1H-indole?
5-[3-(4-fluorophenyl)-6-(2-methylpiperidin-1-yl)benzo[f]chromen-3-yl]-2,3-dihydro-1H-indole has a molecular weight of 490.62 g/mol, XLogP of 7.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-fluorophenyl)-6-(2-methylpiperidin-1-yl)benzo[f]chromen-3-yl]-2,3-dihydro-1H-indole is sourced from PubChem (CID 15375396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).