N-benzoyl-5-[4-[4-(1-benzoyl-5-cyanoindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide

C40H35N5O4 — CID 71092267

IUPACN-benzoyl-5-[4-[4-(1-benzoyl-5-cyanoindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESN#Cc1ccc2c(c1)c(CCCCN1CCN(c3ccc4oc(C(=O)NC(=O)c5ccccc5)cc4c3)CC1)cn2C(=O)c1ccccc1
InChIInChI=1S/C40H35N5O4/c41-26-28-14-16-35-34(23-28)31(27-45(35)40(48)30-11-5-2-6-12-30)13-7-8-18-43-19-21-44(22-20-43)33-15-17-36-32(24-33)25-37(49-36)39(47)42-38(46)29-9-3-1-4-10-29/h1-6,9-12,14-17,23-25,27H,7-8,13,18-22H2,(H,42,46,47)
InChIKeyDUVPXNQBJICXLC-UHFFFAOYSA-N
MW649.75 g/mol
LogP6.66
Rot. Bonds9

About N-benzoyl-5-[4-[4-(1-benzoyl-5-cyanoindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide

N-benzoyl-5-[4-[4-(1-benzoyl-5-cyanoindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide (PubChem CID 71092267) has the molecular formula C40H35N5O4 and a molecular weight of 649.75 g/mol. Its IUPAC name is N-benzoyl-5-[4-[4-(1-benzoyl-5-cyanoindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-benzoyl-5-[4-[4-(1-benzoyl-5-cyanoindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
PubChem CID71092267
Molecular FormulaC40H35N5O4
Molecular Weight649.75 g/mol
Exact Mass649.27
IUPAC NameN-benzoyl-5-[4-[4-(1-benzoyl-5-cyanoindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESN#Cc1ccc2c(c1)c(CCCCN1CCN(c3ccc4oc(C(=O)NC(=O)c5ccccc5)cc4c3)CC1)cn2C(=O)c1ccccc1
InChIInChI=1S/C40H35N5O4/c41-26-28-14-16-35-34(23-28)31(27-45(35)40(48)30-11-5-2-6-12-30)13-7-8-18-43-19-21-44(22-20-43)33-15-17-36-32(24-33)25-37(49-36)39(47)42-38(46)29-9-3-1-4-10-29/h1-6,9-12,14-17,23-25,27H,7-8,13,18-22H2,(H,42,46,47)
InChIKeyDUVPXNQBJICXLC-UHFFFAOYSA-N
XLogP6.66
TPSA111.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.75
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-benzoyl-5-[4-[4-(1-benzoyl-5-cyanoindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-benzoyl-5-[4-[4-(1-benzoyl-5-cyanoindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide (CID 71092267) is N-benzoyl-5-[4-[4-(1-benzoyl-5-cyanoindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-benzoyl-5-[4-[4-(1-benzoyl-5-cyanoindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-benzoyl-5-[4-[4-(1-benzoyl-5-cyanoindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide is N#Cc1ccc2c(c1)c(CCCCN1CCN(c3ccc4oc(C(=O)NC(=O)c5ccccc5)cc4c3)CC1)cn2C(=O)c1ccccc1.
What is the InChIKey of N-benzoyl-5-[4-[4-(1-benzoyl-5-cyanoindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The InChIKey is DUVPXNQBJICXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35N5O4/c41-26-28-14-16-35-34(23-28)31(27-45(35)40(48)30-11-5-2-6-12-30)13-7-8-18-43-19-21-44(22-20-43)33-15-17-36-32(24-33)25-37(49-36)39(47)42-38(46)29-9-3-1-4-10-29/h1-6,9-12,14-17,23-25,27H,7-8,13,18-22H2,(H,42,46,47).
What are the key properties of N-benzoyl-5-[4-[4-(1-benzoyl-5-cyanoindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
N-benzoyl-5-[4-[4-(1-benzoyl-5-cyanoindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide has a molecular weight of 649.75 g/mol, XLogP of 6.66, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzoyl-5-[4-[4-(1-benzoyl-5-cyanoindol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 71092267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).