N-carbamoyl-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-propyl-1-benzofuran-2-carboxamide

C30H34N6O3 — CID 141411660

IUPACN-carbamoyl-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-propyl-1-benzofuran-2-carboxamide
SMILESCCCN(C(N)=O)C(=O)c1cc2cc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)ccc2o1
InChIInChI=1S/C30H34N6O3/c1-2-10-36(30(32)38)29(37)28-18-23-17-24(7-9-27(23)39-28)35-14-12-34(13-15-35)11-4-3-5-22-20-33-26-8-6-21(19-31)16-25(22)26/h6-9,16-18,20,33H,2-5,10-15H2,1H3,(H2,32,38)
InChIKeyJQJPRFLQQQUDEU-UHFFFAOYSA-N
MW526.64 g/mol
LogP4.86
Rot. Bonds9

About N-carbamoyl-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-propyl-1-benzofuran-2-carboxamide

N-carbamoyl-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-propyl-1-benzofuran-2-carboxamide (PubChem CID 141411660) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is N-carbamoyl-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-propyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-carbamoyl-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-propyl-1-benzofuran-2-carboxamide
PubChem CID141411660
Molecular FormulaC30H34N6O3
Molecular Weight526.64 g/mol
Exact Mass526.27
IUPAC NameN-carbamoyl-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-propyl-1-benzofuran-2-carboxamide
SMILESCCCN(C(N)=O)C(=O)c1cc2cc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)ccc2o1
InChIInChI=1S/C30H34N6O3/c1-2-10-36(30(32)38)29(37)28-18-23-17-24(7-9-27(23)39-28)35-14-12-34(13-15-35)11-4-3-5-22-20-33-26-8-6-21(19-31)16-25(22)26/h6-9,16-18,20,33H,2-5,10-15H2,1H3,(H2,32,38)
InChIKeyJQJPRFLQQQUDEU-UHFFFAOYSA-N
XLogP4.86
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-propyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-carbamoyl-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-propyl-1-benzofuran-2-carboxamide (CID 141411660) is N-carbamoyl-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-propyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-carbamoyl-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-propyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-carbamoyl-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-propyl-1-benzofuran-2-carboxamide is CCCN(C(N)=O)C(=O)c1cc2cc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)ccc2o1.
What is the InChIKey of N-carbamoyl-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-propyl-1-benzofuran-2-carboxamide?
The InChIKey is JQJPRFLQQQUDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-2-10-36(30(32)38)29(37)28-18-23-17-24(7-9-27(23)39-28)35-14-12-34(13-15-35)11-4-3-5-22-20-33-26-8-6-21(19-31)16-25(22)26/h6-9,16-18,20,33H,2-5,10-15H2,1H3,(H2,32,38).
What are the key properties of N-carbamoyl-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-propyl-1-benzofuran-2-carboxamide?
N-carbamoyl-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-propyl-1-benzofuran-2-carboxamide has a molecular weight of 526.64 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-propyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 141411660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).