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

C33H30BrN5O3 — CID 71092354

IUPACN-(4-bromobenzoyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(=O)NC(=O)c6ccc(Br)cc6)cc5c4)CC3)c2c1
InChIInChI=1S/C33H30BrN5O3/c34-26-7-5-23(6-8-26)32(40)37-33(41)31-19-25-18-27(9-11-30(25)42-31)39-15-13-38(14-16-39)12-2-1-3-24-21-36-29-10-4-22(20-35)17-28(24)29/h4-11,17-19,21,36H,1-3,12-16H2,(H,37,40,41)
InChIKeyRUAPBZGQUOMPRV-UHFFFAOYSA-N
MW624.54 g/mol
LogP6.26
Rot. Bonds8

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

N-(4-bromobenzoyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide (PubChem CID 71092354) has the molecular formula C33H30BrN5O3 and a molecular weight of 624.54 g/mol. Its IUPAC name is N-(4-bromobenzoyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromobenzoyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
PubChem CID71092354
Molecular FormulaC33H30BrN5O3
Molecular Weight624.54 g/mol
Exact Mass623.15
IUPAC NameN-(4-bromobenzoyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(=O)NC(=O)c6ccc(Br)cc6)cc5c4)CC3)c2c1
InChIInChI=1S/C33H30BrN5O3/c34-26-7-5-23(6-8-26)32(40)37-33(41)31-19-25-18-27(9-11-30(25)42-31)39-15-13-38(14-16-39)12-2-1-3-24-21-36-29-10-4-22(20-35)17-28(24)29/h4-11,17-19,21,36H,1-3,12-16H2,(H,37,40,41)
InChIKeyRUAPBZGQUOMPRV-UHFFFAOYSA-N
XLogP6.26
TPSA105.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.54
LogP ≤ 56.26
H-Bond Donors ≤ 52
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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Related Compounds

Vilazodone
CID 6918314
2-benzofurancarboxamide, 5-(4-(4-(5-cyano-1H-indol-3-yl)butyl)-1-piperazinyl)-, hydrochloride (1:1)
CID 6918313
5-{4-[4-(5-Fluoro-1H-indol-3-yl)-butyl]-piperazin-1-yl}-benzofuran-2-carboxylic acid amide
CID 11316467
3-{4-[4-(2-Cyano-benzofuran-5-yl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile
CID 11441638
5-{4-[4-(5-Cyano-1H-indol-3-yl)-butyl]-piperazin-1-yl}-2,3-dihydro-benzofuran-2-carboxylic acid amide
CID 11260155
3-[4-(4-Benzofuran-5-yl-piperazin-1-yl)-butyl]-1H-indole-5-carbonitrile
CID 11420033
7-{4-[4-(5-Cyano-1H-indol-3-yl)-butyl]-piperazin-1-yl}-benzofuran-2-carboxylic acid amide
CID 11249294
4-{4-[4-(5-Cyano-1H-indol-3-yl)-butyl]-piperazin-1-yl}-benzofuran-2-carboxylic acid amide
CID 11295263
N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-1-benzofuran-2-carboxamide
CID 44533935
(5-bromo-1-benzofuran-2-yl)-[(1R)-1-(4-bromophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 166628236
4-[(1R)-2-(5-bromo-1-benzofuran-2-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzonitrile
CID 166632324
(5-bromo-1-benzofuran-2-yl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 166634244

Frequently Asked Questions

What is the IUPAC name of N-(4-bromobenzoyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-(4-bromobenzoyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide (CID 71092354) is N-(4-bromobenzoyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(4-bromobenzoyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(4-bromobenzoyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide is N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(=O)NC(=O)c6ccc(Br)cc6)cc5c4)CC3)c2c1.
What is the InChIKey of N-(4-bromobenzoyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The InChIKey is RUAPBZGQUOMPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30BrN5O3/c34-26-7-5-23(6-8-26)32(40)37-33(41)31-19-25-18-27(9-11-30(25)42-31)39-15-13-38(14-16-39)12-2-1-3-24-21-36-29-10-4-22(20-35)17-28(24)29/h4-11,17-19,21,36H,1-3,12-16H2,(H,37,40,41).
What are the key properties of N-(4-bromobenzoyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
N-(4-bromobenzoyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide has a molecular weight of 624.54 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobenzoyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 71092354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).