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

C30H25FN6O4 — CID 507916

IUPACN-(1H-benzimidazol-2-ylmethyl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C30H25FN6O4/c31-21-11-10-19(28(39)33-17-24-34-22-8-4-5-9-23(22)35-24)26-25(21)20(16-32-26)27(38)30(41)37-14-12-36(13-15-37)29(40)18-6-2-1-3-7-18/h1-11,16,32H,12-15,17H2,(H,33,39)(H,34,35)
InChIKeyJUFDEMOPYUYZAX-UHFFFAOYSA-N
MW552.57 g/mol
LogP3.28
Rot. Bonds6

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

N-(1H-benzimidazol-2-ylmethyl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide (PubChem CID 507916) has the molecular formula C30H25FN6O4 and a molecular weight of 552.57 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide
PubChem CID507916
Molecular FormulaC30H25FN6O4
Molecular Weight552.57 g/mol
Exact Mass552.19
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C30H25FN6O4/c31-21-11-10-19(28(39)33-17-24-34-22-8-4-5-9-23(22)35-24)26-25(21)20(16-32-26)27(38)30(41)37-14-12-36(13-15-37)29(40)18-6-2-1-3-7-18/h1-11,16,32H,12-15,17H2,(H,33,39)(H,34,35)
InChIKeyJUFDEMOPYUYZAX-UHFFFAOYSA-N
XLogP3.28
TPSA131.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.57
LogP ≤ 53.28
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-ylmethyl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide (CID 507916) is N-(1H-benzimidazol-2-ylmethyl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide is O=C(NCc1nc2ccccc2[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-ylmethyl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide?
The InChIKey is JUFDEMOPYUYZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN6O4/c31-21-11-10-19(28(39)33-17-24-34-22-8-4-5-9-23(22)35-24)26-25(21)20(16-32-26)27(38)30(41)37-14-12-36(13-15-37)29(40)18-6-2-1-3-7-18/h1-11,16,32H,12-15,17H2,(H,33,39)(H,34,35).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide?
N-(1H-benzimidazol-2-ylmethyl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide has a molecular weight of 552.57 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxamide is sourced from PubChem (CID 507916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).