3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-[8-(4-benzoylpiperazin-1-yl)-8-oxooctyl]-4-fluoro-1H-indole-7-carboxamide

C41H45FN6O6 — CID 71720413

IUPAC3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-[8-(4-benzoylpiperazin-1-yl)-8-oxooctyl]-4-fluoro-1H-indole-7-carboxamide
SMILESO=C(NCCCCCCCC(=O)N1CCN(C(=O)c2ccccc2)CC1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C41H45FN6O6/c42-33-18-17-31(36-35(33)32(28-44-36)37(50)41(54)48-26-24-47(25-27-48)40(53)30-14-8-5-9-15-30)38(51)43-19-11-3-1-2-10-16-34(49)45-20-22-46(23-21-45)39(52)29-12-6-4-7-13-29/h4-9,12-15,17-18,28,44H,1-3,10-11,16,19-27H2,(H,43,51)
InChIKeySXNXHUPVBKWOGC-UHFFFAOYSA-N
MW736.85 g/mol
LogP4.53
Rot. Bonds13

About 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-[8-(4-benzoylpiperazin-1-yl)-8-oxooctyl]-4-fluoro-1H-indole-7-carboxamide

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-[8-(4-benzoylpiperazin-1-yl)-8-oxooctyl]-4-fluoro-1H-indole-7-carboxamide (PubChem CID 71720413) has the molecular formula C41H45FN6O6 and a molecular weight of 736.85 g/mol. Its IUPAC name is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-[8-(4-benzoylpiperazin-1-yl)-8-oxooctyl]-4-fluoro-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-[8-(4-benzoylpiperazin-1-yl)-8-oxooctyl]-4-fluoro-1H-indole-7-carboxamide
PubChem CID71720413
Molecular FormulaC41H45FN6O6
Molecular Weight736.85 g/mol
Exact Mass736.34
IUPAC Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-[8-(4-benzoylpiperazin-1-yl)-8-oxooctyl]-4-fluoro-1H-indole-7-carboxamide
SMILESO=C(NCCCCCCCC(=O)N1CCN(C(=O)c2ccccc2)CC1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C41H45FN6O6/c42-33-18-17-31(36-35(33)32(28-44-36)37(50)41(54)48-26-24-47(25-27-48)40(53)30-14-8-5-9-15-30)38(51)43-19-11-3-1-2-10-16-34(49)45-20-22-46(23-21-45)39(52)29-12-6-4-7-13-29/h4-9,12-15,17-18,28,44H,1-3,10-11,16,19-27H2,(H,43,51)
InChIKeySXNXHUPVBKWOGC-UHFFFAOYSA-N
XLogP4.53
TPSA143.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500736.85
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-[8-(4-benzoylpiperazin-1-yl)-8-oxooctyl]-4-fluoro-1H-indole-7-carboxamide?
The IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-[8-(4-benzoylpiperazin-1-yl)-8-oxooctyl]-4-fluoro-1H-indole-7-carboxamide (CID 71720413) is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-[8-(4-benzoylpiperazin-1-yl)-8-oxooctyl]-4-fluoro-1H-indole-7-carboxamide.
What is the SMILES notation for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-[8-(4-benzoylpiperazin-1-yl)-8-oxooctyl]-4-fluoro-1H-indole-7-carboxamide?
The canonical SMILES for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-[8-(4-benzoylpiperazin-1-yl)-8-oxooctyl]-4-fluoro-1H-indole-7-carboxamide is O=C(NCCCCCCCC(=O)N1CCN(C(=O)c2ccccc2)CC1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.
What is the InChIKey of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-[8-(4-benzoylpiperazin-1-yl)-8-oxooctyl]-4-fluoro-1H-indole-7-carboxamide?
The InChIKey is SXNXHUPVBKWOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45FN6O6/c42-33-18-17-31(36-35(33)32(28-44-36)37(50)41(54)48-26-24-47(25-27-48)40(53)30-14-8-5-9-15-30)38(51)43-19-11-3-1-2-10-16-34(49)45-20-22-46(23-21-45)39(52)29-12-6-4-7-13-29/h4-9,12-15,17-18,28,44H,1-3,10-11,16,19-27H2,(H,43,51).
What are the key properties of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-[8-(4-benzoylpiperazin-1-yl)-8-oxooctyl]-4-fluoro-1H-indole-7-carboxamide?
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-[8-(4-benzoylpiperazin-1-yl)-8-oxooctyl]-4-fluoro-1H-indole-7-carboxamide has a molecular weight of 736.85 g/mol, XLogP of 4.53, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-[8-(4-benzoylpiperazin-1-yl)-8-oxooctyl]-4-fluoro-1H-indole-7-carboxamide is sourced from PubChem (CID 71720413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).