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

C29H23FN6O4 — CID 507859

IUPACN-(1H-benzimidazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide
SMILESO=C(Nc1nc2ccccc2[nH]1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C29H23FN6O4/c30-20-11-10-18(26(38)34-29-32-21-8-4-5-9-22(21)33-29)24-23(20)19(16-31-24)25(37)28(40)36-14-12-35(13-15-36)27(39)17-6-2-1-3-7-17/h1-11,16,31H,12-15H2,(H2,32,33,34,38)
InChIKeyKNOSQCMHZPKSPC-UHFFFAOYSA-N
MW538.54 g/mol
LogP3.60
Rot. Bonds5

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

N-(1H-benzimidazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide (PubChem CID 507859) has the molecular formula C29H23FN6O4 and a molecular weight of 538.54 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide
PubChem CID507859
Molecular FormulaC29H23FN6O4
Molecular Weight538.54 g/mol
Exact Mass538.18
IUPAC NameN-(1H-benzimidazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide
SMILESO=C(Nc1nc2ccccc2[nH]1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C29H23FN6O4/c30-20-11-10-18(26(38)34-29-32-21-8-4-5-9-22(21)33-29)24-23(20)19(16-31-24)25(37)28(40)36-14-12-35(13-15-36)27(39)17-6-2-1-3-7-17/h1-11,16,31H,12-15H2,(H2,32,33,34,38)
InChIKeyKNOSQCMHZPKSPC-UHFFFAOYSA-N
XLogP3.60
TPSA131.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.54
LogP ≤ 53.60
H-Bond Donors ≤ 53
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 N-(1H-benzimidazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide?
The IUPAC name of N-(1H-benzimidazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide (CID 507859) is N-(1H-benzimidazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide.
What is the SMILES notation for N-(1H-benzimidazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide?
The canonical SMILES for N-(1H-benzimidazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide is O=C(Nc1nc2ccccc2[nH]1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.
What is the InChIKey of N-(1H-benzimidazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide?
The InChIKey is KNOSQCMHZPKSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN6O4/c30-20-11-10-18(26(38)34-29-32-21-8-4-5-9-22(21)33-29)24-23(20)19(16-31-24)25(37)28(40)36-14-12-35(13-15-36)27(39)17-6-2-1-3-7-17/h1-11,16,31H,12-15H2,(H2,32,33,34,38).
What are the key properties of N-(1H-benzimidazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide?
N-(1H-benzimidazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide has a molecular weight of 538.54 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide is sourced from PubChem (CID 507859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).