4-[4-(5-fluoro-1H-indol-3-yl)butyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxamide

C29H39FN6O2 — CID 10530035

IUPAC4-[4-(5-fluoro-1H-indol-3-yl)butyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(CCCCc3c[nH]c4ccc(F)cc34)CC2)cc1N1CCN(C)CC1
InChIInChI=1S/C29H39FN6O2/c1-33-11-15-35(16-12-33)27-20-24(7-9-28(27)38-2)32-29(37)36-17-13-34(14-18-36)10-4-3-5-22-21-31-26-8-6-23(30)19-25(22)26/h6-9,19-21,31H,3-5,10-18H2,1-2H3,(H,32,37)
InChIKeyRXGJIWBUJGUKEZ-UHFFFAOYSA-N
MW522.67 g/mol
LogP4.24
Rot. Bonds8

About 4-[4-(5-fluoro-1H-indol-3-yl)butyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxamide

4-[4-(5-fluoro-1H-indol-3-yl)butyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxamide (PubChem CID 10530035) has the molecular formula C29H39FN6O2 and a molecular weight of 522.67 g/mol. Its IUPAC name is 4-[4-(5-fluoro-1H-indol-3-yl)butyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(5-fluoro-1H-indol-3-yl)butyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxamide
PubChem CID10530035
Molecular FormulaC29H39FN6O2
Molecular Weight522.67 g/mol
Exact Mass522.31
IUPAC Name4-[4-(5-fluoro-1H-indol-3-yl)butyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(CCCCc3c[nH]c4ccc(F)cc34)CC2)cc1N1CCN(C)CC1
InChIInChI=1S/C29H39FN6O2/c1-33-11-15-35(16-12-33)27-20-24(7-9-28(27)38-2)32-29(37)36-17-13-34(14-18-36)10-4-3-5-22-21-31-26-8-6-23(30)19-25(22)26/h6-9,19-21,31H,3-5,10-18H2,1-2H3,(H,32,37)
InChIKeyRXGJIWBUJGUKEZ-UHFFFAOYSA-N
XLogP4.24
TPSA67.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-fluoro-1H-indol-3-yl)butyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[4-(5-fluoro-1H-indol-3-yl)butyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxamide (CID 10530035) is 4-[4-(5-fluoro-1H-indol-3-yl)butyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-(5-fluoro-1H-indol-3-yl)butyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[4-(5-fluoro-1H-indol-3-yl)butyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(CCCCc3c[nH]c4ccc(F)cc34)CC2)cc1N1CCN(C)CC1.
What is the InChIKey of 4-[4-(5-fluoro-1H-indol-3-yl)butyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxamide?
The InChIKey is RXGJIWBUJGUKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN6O2/c1-33-11-15-35(16-12-33)27-20-24(7-9-28(27)38-2)32-29(37)36-17-13-34(14-18-36)10-4-3-5-22-21-31-26-8-6-23(30)19-25(22)26/h6-9,19-21,31H,3-5,10-18H2,1-2H3,(H,32,37).
What are the key properties of 4-[4-(5-fluoro-1H-indol-3-yl)butyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxamide?
4-[4-(5-fluoro-1H-indol-3-yl)butyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxamide has a molecular weight of 522.67 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-fluoro-1H-indol-3-yl)butyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 10530035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).