N-[3-[2-[4-[4-[7-acetamido-3-[2-[4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]benzoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide

C49H42F2N8O7 — CID 123315579

IUPACN-[3-[2-[4-[4-[7-acetamido-3-[2-[4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]benzoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide
SMILESCC(=O)Nc1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccc(-c5cc(F)c6c(C(=O)C(=O)N7CCC(=C(C#N)c8ccccc8)CC7C)c[nH]c6c5NC(C)=O)cc4)CC3)c[nH]c12
InChIInChI=1S/C49H42F2N8O7/c1-26-21-32(34(23-52)29-7-5-4-6-8-29)15-16-59(26)49(66)46(63)36-25-54-44-41(36)38(51)22-33(42(44)56-28(3)61)30-9-11-31(12-10-30)47(64)57-17-19-58(20-18-57)48(65)45(62)35-24-53-43-39(55-27(2)60)14-13-37(50)40(35)43/h4-14,22,24-26,53-54H,15-21H2,1-3H3,(H,55,60)(H,56,61)
InChIKeyIIIMXLJOTPNWDX-UHFFFAOYSA-N
MW892.92 g/mol
LogP6.85
Rot. Bonds9

About N-[3-[2-[4-[4-[7-acetamido-3-[2-[4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]benzoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide

N-[3-[2-[4-[4-[7-acetamido-3-[2-[4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]benzoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide (PubChem CID 123315579) has the molecular formula C49H42F2N8O7 and a molecular weight of 892.92 g/mol. Its IUPAC name is N-[3-[2-[4-[4-[7-acetamido-3-[2-[4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]benzoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[4-[4-[7-acetamido-3-[2-[4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]benzoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide
PubChem CID123315579
Molecular FormulaC49H42F2N8O7
Molecular Weight892.92 g/mol
Exact Mass892.31
IUPAC NameN-[3-[2-[4-[4-[7-acetamido-3-[2-[4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]benzoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide
SMILESCC(=O)Nc1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccc(-c5cc(F)c6c(C(=O)C(=O)N7CCC(=C(C#N)c8ccccc8)CC7C)c[nH]c6c5NC(C)=O)cc4)CC3)c[nH]c12
InChIInChI=1S/C49H42F2N8O7/c1-26-21-32(34(23-52)29-7-5-4-6-8-29)15-16-59(26)49(66)46(63)36-25-54-44-41(36)38(51)22-33(42(44)56-28(3)61)30-9-11-31(12-10-30)47(64)57-17-19-58(20-18-57)48(65)45(62)35-24-53-43-39(55-27(2)60)14-13-37(50)40(35)43/h4-14,22,24-26,53-54H,15-21H2,1-3H3,(H,55,60)(H,56,61)
InChIKeyIIIMXLJOTPNWDX-UHFFFAOYSA-N
XLogP6.85
TPSA208.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.92
LogP ≤ 56.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[4-[7-acetamido-3-[2-[4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]benzoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide?
The IUPAC name of N-[3-[2-[4-[4-[7-acetamido-3-[2-[4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]benzoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide (CID 123315579) is N-[3-[2-[4-[4-[7-acetamido-3-[2-[4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]benzoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide.
What is the SMILES notation for N-[3-[2-[4-[4-[7-acetamido-3-[2-[4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]benzoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide?
The canonical SMILES for N-[3-[2-[4-[4-[7-acetamido-3-[2-[4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]benzoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide is CC(=O)Nc1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccc(-c5cc(F)c6c(C(=O)C(=O)N7CCC(=C(C#N)c8ccccc8)CC7C)c[nH]c6c5NC(C)=O)cc4)CC3)c[nH]c12.
What is the InChIKey of N-[3-[2-[4-[4-[7-acetamido-3-[2-[4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]benzoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide?
The InChIKey is IIIMXLJOTPNWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42F2N8O7/c1-26-21-32(34(23-52)29-7-5-4-6-8-29)15-16-59(26)49(66)46(63)36-25-54-44-41(36)38(51)22-33(42(44)56-28(3)61)30-9-11-31(12-10-30)47(64)57-17-19-58(20-18-57)48(65)45(62)35-24-53-43-39(55-27(2)60)14-13-37(50)40(35)43/h4-14,22,24-26,53-54H,15-21H2,1-3H3,(H,55,60)(H,56,61).
What are the key properties of N-[3-[2-[4-[4-[7-acetamido-3-[2-[4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]benzoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide?
N-[3-[2-[4-[4-[7-acetamido-3-[2-[4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]benzoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide has a molecular weight of 892.92 g/mol, XLogP of 6.85, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[4-[7-acetamido-3-[2-[4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]benzoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide is sourced from PubChem (CID 123315579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).