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

C29H33FN4O4 — CID 20763741

IUPAC1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
SMILESCOc1cc2[nH]cc(C(=O)C(=O)N3CCN(C)CC3)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C29H33FN4O4/c1-32-11-13-34(14-12-32)29(37)27(35)24-18-31-25-17-26(38-2)23(16-22(24)25)28(36)33-9-7-20(8-10-33)15-19-3-5-21(30)6-4-19/h3-6,16-18,20,31H,7-15H2,1-2H3
InChIKeyZUTDTVNAAPVKNA-UHFFFAOYSA-N
MW520.61 g/mol
LogP3.37
Rot. Bonds6

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

1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 20763741) has the molecular formula C29H33FN4O4 and a molecular weight of 520.61 g/mol. Its IUPAC name is 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperazin-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-methylpiperazin-1-yl)ethane-1,2-dione
PubChem CID20763741
Molecular FormulaC29H33FN4O4
Molecular Weight520.61 g/mol
Exact Mass520.25
IUPAC Name1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
SMILESCOc1cc2[nH]cc(C(=O)C(=O)N3CCN(C)CC3)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C29H33FN4O4/c1-32-11-13-34(14-12-32)29(37)27(35)24-18-31-25-17-26(38-2)23(16-22(24)25)28(36)33-9-7-20(8-10-33)15-19-3-5-21(30)6-4-19/h3-6,16-18,20,31H,7-15H2,1-2H3
InChIKeyZUTDTVNAAPVKNA-UHFFFAOYSA-N
XLogP3.37
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylpiperazin-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-methylpiperazin-1-yl)ethane-1,2-dione (CID 20763741) is 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)ethane-1,2-dione is COc1cc2[nH]cc(C(=O)C(=O)N3CCN(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-methylpiperazin-1-yl)ethane-1,2-dione?
The InChIKey is ZUTDTVNAAPVKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O4/c1-32-11-13-34(14-12-32)29(37)27(35)24-18-31-25-17-26(38-2)23(16-22(24)25)28(36)33-9-7-20(8-10-33)15-19-3-5-21(30)6-4-19/h3-6,16-18,20,31H,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-methylpiperazin-1-yl)ethane-1,2-dione?
1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 520.61 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-methylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 20763741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).