N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-(1-methylindol-5-yl)benzo[g][1]benzofuran-2-carboxamide

C38H38N4O3 — CID 71679743

IUPACN-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-(1-methylindol-5-yl)benzo[g][1]benzofuran-2-carboxamide
SMILESCC(=O)Nc1cccc(C2CCN(CCCNC(=O)c3cc4cc(-c5ccc6c(ccn6C)c5)c5ccccc5c4o3)CC2)c1
InChIInChI=1S/C38H38N4O3/c1-25(43)40-31-8-5-7-27(22-31)26-14-19-42(20-15-26)17-6-16-39-38(44)36-24-30-23-34(32-9-3-4-10-33(32)37(30)45-36)28-11-12-35-29(21-28)13-18-41(35)2/h3-5,7-13,18,21-24,26H,6,14-17,19-20H2,1-2H3,(H,39,44)(H,40,43)
InChIKeyPSFKVTKTCYXBRD-UHFFFAOYSA-N
MW598.75 g/mol
LogP7.70
Rot. Bonds8

About N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-(1-methylindol-5-yl)benzo[g][1]benzofuran-2-carboxamide

N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-(1-methylindol-5-yl)benzo[g][1]benzofuran-2-carboxamide (PubChem CID 71679743) has the molecular formula C38H38N4O3 and a molecular weight of 598.75 g/mol. Its IUPAC name is N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-(1-methylindol-5-yl)benzo[g][1]benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-(1-methylindol-5-yl)benzo[g][1]benzofuran-2-carboxamide
PubChem CID71679743
Molecular FormulaC38H38N4O3
Molecular Weight598.75 g/mol
Exact Mass598.29
IUPAC NameN-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-(1-methylindol-5-yl)benzo[g][1]benzofuran-2-carboxamide
SMILESCC(=O)Nc1cccc(C2CCN(CCCNC(=O)c3cc4cc(-c5ccc6c(ccn6C)c5)c5ccccc5c4o3)CC2)c1
InChIInChI=1S/C38H38N4O3/c1-25(43)40-31-8-5-7-27(22-31)26-14-19-42(20-15-26)17-6-16-39-38(44)36-24-30-23-34(32-9-3-4-10-33(32)37(30)45-36)28-11-12-35-29(21-28)13-18-41(35)2/h3-5,7-13,18,21-24,26H,6,14-17,19-20H2,1-2H3,(H,39,44)(H,40,43)
InChIKeyPSFKVTKTCYXBRD-UHFFFAOYSA-N
XLogP7.70
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.75
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-(4-fluorophenyl)benzo[g][1]benzofuran-2-carboxamide
CID 71679421
N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-bromobenzo[g][1]benzofuran-2-carboxamide
CID 72715430
N-[2-[4-(3-acetamidophenyl)piperidin-1-yl]ethyl]-5-(4-chlorophenyl)benzo[g][1]benzofuran-2-carboxamide
CID 71678923
N-[2-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-(4-fluorophenyl)benzo[g][1]benzofuran-2-carboxamide
CID 142713770
N-[2-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]benzo[g][1]benzofuran-2-carboxamide
CID 142713736
N-[3-[1-[3-(1-anilinoethenylamino)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 89383026
N-[3-[1-[5-(2-phenylbenzimidazol-1-yl)pentyl]piperidin-4-yl]phenyl]acetamide
CID 25115852
5-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-3-phenyl-1,2-oxazole-4-carboxamide
CID 22048939
4-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]furo[3,2-c]quinoline-2-carboxamide
CID 5307409
N-[3-[1-[3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide
CID 11591644
N-[3-[1-[3-[2-(2-chlorophenyl)-5-nitrobenzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide
CID 68602814
N-[3-[1-[3-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide
CID 59365356

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-(1-methylindol-5-yl)benzo[g][1]benzofuran-2-carboxamide?
The IUPAC name of N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-(1-methylindol-5-yl)benzo[g][1]benzofuran-2-carboxamide (CID 71679743) is N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-(1-methylindol-5-yl)benzo[g][1]benzofuran-2-carboxamide.
What is the SMILES notation for N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-(1-methylindol-5-yl)benzo[g][1]benzofuran-2-carboxamide?
The canonical SMILES for N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-(1-methylindol-5-yl)benzo[g][1]benzofuran-2-carboxamide is CC(=O)Nc1cccc(C2CCN(CCCNC(=O)c3cc4cc(-c5ccc6c(ccn6C)c5)c5ccccc5c4o3)CC2)c1.
What is the InChIKey of N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-(1-methylindol-5-yl)benzo[g][1]benzofuran-2-carboxamide?
The InChIKey is PSFKVTKTCYXBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N4O3/c1-25(43)40-31-8-5-7-27(22-31)26-14-19-42(20-15-26)17-6-16-39-38(44)36-24-30-23-34(32-9-3-4-10-33(32)37(30)45-36)28-11-12-35-29(21-28)13-18-41(35)2/h3-5,7-13,18,21-24,26H,6,14-17,19-20H2,1-2H3,(H,39,44)(H,40,43).
What are the key properties of N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-(1-methylindol-5-yl)benzo[g][1]benzofuran-2-carboxamide?
N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-(1-methylindol-5-yl)benzo[g][1]benzofuran-2-carboxamide has a molecular weight of 598.75 g/mol, XLogP of 7.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propyl]-5-(1-methylindol-5-yl)benzo[g][1]benzofuran-2-carboxamide is sourced from PubChem (CID 71679743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).