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

C33H35N5O3 — CID 71092334

IUPAC5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(=O)N(C(=O)C6CC6)C6CC6)cc5c4)CC3)c2c1
InChIInChI=1S/C33H35N5O3/c34-20-22-4-10-29-28(17-22)24(21-35-29)3-1-2-12-36-13-15-37(16-14-36)27-9-11-30-25(18-27)19-31(41-30)33(40)38(26-7-8-26)32(39)23-5-6-23/h4,9-11,17-19,21,23,26,35H,1-3,5-8,12-16H2
InChIKeyPZIBBWNCJYXKRB-UHFFFAOYSA-N
MW549.68 g/mol
LogP5.47
Rot. Bonds9

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

5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide (PubChem CID 71092334) has the molecular formula C33H35N5O3 and a molecular weight of 549.68 g/mol. Its IUPAC name is 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide
PubChem CID71092334
Molecular FormulaC33H35N5O3
Molecular Weight549.68 g/mol
Exact Mass549.27
IUPAC Name5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(=O)N(C(=O)C6CC6)C6CC6)cc5c4)CC3)c2c1
InChIInChI=1S/C33H35N5O3/c34-20-22-4-10-29-28(17-22)24(21-35-29)3-1-2-12-36-13-15-37(16-14-36)27-9-11-30-25(18-27)19-31(41-30)33(40)38(26-7-8-26)32(39)23-5-6-23/h4,9-11,17-19,21,23,26,35H,1-3,5-8,12-16H2
InChIKeyPZIBBWNCJYXKRB-UHFFFAOYSA-N
XLogP5.47
TPSA96.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.68
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide?
The IUPAC name of 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide (CID 71092334) is 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide is N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(=O)N(C(=O)C6CC6)C6CC6)cc5c4)CC3)c2c1.
What is the InChIKey of 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide?
The InChIKey is PZIBBWNCJYXKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O3/c34-20-22-4-10-29-28(17-22)24(21-35-29)3-1-2-12-36-13-15-37(16-14-36)27-9-11-30-25(18-27)19-31(41-30)33(40)38(26-7-8-26)32(39)23-5-6-23/h4,9-11,17-19,21,23,26,35H,1-3,5-8,12-16H2.
What are the key properties of 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide?
5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide has a molecular weight of 549.68 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 71092334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).