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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Related Compounds

Lanepitant
CID 3086681
Lensiprazine
CID 9954003
3-{[4-(2-ethoxyphenyl)-1-piperazinyl]methyl}-1H-indole
CID 3504099
N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 10054314
LY303870;LY-303870;LY 303870
CID 10257218
(S)-8-{4-[3-(5-Fluoro-1H-indol-3-yl)-propyl]-piperazin-1-yl}-2-methyl-4H-benzo[1,4]oxazin-3-one
CID 11704501
1-(2-{4-[1-(4-Fluoro-phenyl)-5-methoxy-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 15006459
7-{4-[4-(4-Fluoro-phenyl)-pyridin-2-ylmethyl]-piperazin-1-yl}-3H-benzooxazol-2-one
CID 15410410
3-{[3-(2-hydroxy-3-{1H-pyrrolo[3,2-c]pyridin-2-yl}phenyl)phenyl]methyl}-1-(2-methoxyphenyl)urea
CID 23646864
CID 122181321
CID 122181321
4-(5-fluoro-1H-indol-3-yl)-N-(1'-methylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)piperidine-1-carboxamide
CID 10552023
(S)-8-{4-[3-(7-Fluoro-1H-indol-3-yl)-propyl]-piperazin-1-yl}-2-methyl-4H-benzo[1,4]oxazin-3-one
CID 11539056

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).