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

C32H28FN5O4 — CID 507849

IUPAC3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-[2-(1H-indol-3-yl)ethyl]-1H-indole-7-carboxamide
SMILESO=C(NCCc1c[nH]c2ccccc12)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C32H28FN5O4/c33-25-11-10-23(30(40)34-13-12-21-18-35-26-9-5-4-8-22(21)26)28-27(25)24(19-36-28)29(39)32(42)38-16-14-37(15-17-38)31(41)20-6-2-1-3-7-20/h1-11,18-19,35-36H,12-17H2,(H,34,40)
InChIKeyQWKDCRCURJBJBU-UHFFFAOYSA-N
MW565.61 g/mol
LogP3.93
Rot. Bonds7

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

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-[2-(1H-indol-3-yl)ethyl]-1H-indole-7-carboxamide (PubChem CID 507849) has the molecular formula C32H28FN5O4 and a molecular weight of 565.61 g/mol. Its IUPAC name is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-[2-(1H-indol-3-yl)ethyl]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-[2-(1H-indol-3-yl)ethyl]-1H-indole-7-carboxamide
PubChem CID507849
Molecular FormulaC32H28FN5O4
Molecular Weight565.61 g/mol
Exact Mass565.21
IUPAC Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-[2-(1H-indol-3-yl)ethyl]-1H-indole-7-carboxamide
SMILESO=C(NCCc1c[nH]c2ccccc12)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C32H28FN5O4/c33-25-11-10-23(30(40)34-13-12-21-18-35-26-9-5-4-8-22(21)26)28-27(25)24(19-36-28)29(39)32(42)38-16-14-37(15-17-38)31(41)20-6-2-1-3-7-20/h1-11,18-19,35-36H,12-17H2,(H,34,40)
InChIKeyQWKDCRCURJBJBU-UHFFFAOYSA-N
XLogP3.93
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.61
LogP ≤ 53.93
H-Bond Donors ≤ 53
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 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-[2-(1H-indol-3-yl)ethyl]-1H-indole-7-carboxamide?
The IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-[2-(1H-indol-3-yl)ethyl]-1H-indole-7-carboxamide (CID 507849) is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-[2-(1H-indol-3-yl)ethyl]-1H-indole-7-carboxamide.
What is the SMILES notation for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-[2-(1H-indol-3-yl)ethyl]-1H-indole-7-carboxamide?
The canonical SMILES for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-[2-(1H-indol-3-yl)ethyl]-1H-indole-7-carboxamide is O=C(NCCc1c[nH]c2ccccc12)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]-4-fluoro-N-[2-(1H-indol-3-yl)ethyl]-1H-indole-7-carboxamide?
The InChIKey is QWKDCRCURJBJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN5O4/c33-25-11-10-23(30(40)34-13-12-21-18-35-26-9-5-4-8-22(21)26)28-27(25)24(19-36-28)29(39)32(42)38-16-14-37(15-17-38)31(41)20-6-2-1-3-7-20/h1-11,18-19,35-36H,12-17H2,(H,34,40).
What are the key properties of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-[2-(1H-indol-3-yl)ethyl]-1H-indole-7-carboxamide?
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-[2-(1H-indol-3-yl)ethyl]-1H-indole-7-carboxamide has a molecular weight of 565.61 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-[2-(1H-indol-3-yl)ethyl]-1H-indole-7-carboxamide is sourced from PubChem (CID 507849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).