1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperidin-1-yl)ethane-1,2-dione

C30H34FN3O4 — CID 20765737

IUPAC1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperidin-1-yl)ethane-1,2-dione
SMILESCOc1cc2[nH]cc(C(=O)C(=O)N3CCC(C)CC3)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C30H34FN3O4/c1-19-7-11-34(12-8-19)30(37)28(35)25-18-32-26-17-27(38-2)24(16-23(25)26)29(36)33-13-9-21(10-14-33)15-20-3-5-22(31)6-4-20/h3-6,16-19,21,32H,7-15H2,1-2H3
InChIKeyGVJIXGAHCBKWHP-UHFFFAOYSA-N
MW519.62 g/mol
LogP4.85
Rot. Bonds6

About 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperidin-1-yl)ethane-1,2-dione

1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperidin-1-yl)ethane-1,2-dione (PubChem CID 20765737) has the molecular formula C30H34FN3O4 and a molecular weight of 519.62 g/mol. Its IUPAC name is 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperidin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperidin-1-yl)ethane-1,2-dione
PubChem CID20765737
Molecular FormulaC30H34FN3O4
Molecular Weight519.62 g/mol
Exact Mass519.25
IUPAC Name1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperidin-1-yl)ethane-1,2-dione
SMILESCOc1cc2[nH]cc(C(=O)C(=O)N3CCC(C)CC3)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C30H34FN3O4/c1-19-7-11-34(12-8-19)30(37)28(35)25-18-32-26-17-27(38-2)24(16-23(25)26)29(36)33-13-9-21(10-14-33)15-20-3-5-22(31)6-4-20/h3-6,16-19,21,32H,7-15H2,1-2H3
InChIKeyGVJIXGAHCBKWHP-UHFFFAOYSA-N
XLogP4.85
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperidin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperidin-1-yl)ethane-1,2-dione (CID 20765737) is 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperidin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperidin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperidin-1-yl)ethane-1,2-dione is COc1cc2[nH]cc(C(=O)C(=O)N3CCC(C)CC3)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperidin-1-yl)ethane-1,2-dione?
The InChIKey is GVJIXGAHCBKWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN3O4/c1-19-7-11-34(12-8-19)30(37)28(35)25-18-32-26-17-27(38-2)24(16-23(25)26)29(36)33-13-9-21(10-14-33)15-20-3-5-22(31)6-4-20/h3-6,16-19,21,32H,7-15H2,1-2H3.
What are the key properties of 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperidin-1-yl)ethane-1,2-dione?
1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperidin-1-yl)ethane-1,2-dione has a molecular weight of 519.62 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperidin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 20765737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).