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

C39H33Br2N5O3 — CID 71092230

IUPACN-(4-bromobenzoyl)-3-(4-bromophenyl)-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)c(-c6ccc(Br)cc6)c5c4)CC3)c2c1
InChIInChI=1S/C39H33Br2N5O3/c40-29-9-5-26(6-10-29)36-33-22-31(13-15-35(33)49-37(36)39(48)44-38(47)27-7-11-30(41)12-8-27)46-19-17-45(18-20-46)16-2-1-3-28-24-43-34-14-4-25(23-42)21-32(28)34/h4-15,21-22,24,43H,1-3,16-20H2,(H,44,47,48)
InChIKeyRRHHIWJYCRVXPJ-UHFFFAOYSA-N
MW779.53 g/mol
LogP8.69
Rot. Bonds9

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

N-(4-bromobenzoyl)-3-(4-bromophenyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide (PubChem CID 71092230) has the molecular formula C39H33Br2N5O3 and a molecular weight of 779.53 g/mol. Its IUPAC name is N-(4-bromobenzoyl)-3-(4-bromophenyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromobenzoyl)-3-(4-bromophenyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
PubChem CID71092230
Molecular FormulaC39H33Br2N5O3
Molecular Weight779.53 g/mol
Exact Mass777.10
IUPAC NameN-(4-bromobenzoyl)-3-(4-bromophenyl)-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)c(-c6ccc(Br)cc6)c5c4)CC3)c2c1
InChIInChI=1S/C39H33Br2N5O3/c40-29-9-5-26(6-10-29)36-33-22-31(13-15-35(33)49-37(36)39(48)44-38(47)27-7-11-30(41)12-8-27)46-19-17-45(18-20-46)16-2-1-3-28-24-43-34-14-4-25(23-42)21-32(28)34/h4-15,21-22,24,43H,1-3,16-20H2,(H,44,47,48)
InChIKeyRRHHIWJYCRVXPJ-UHFFFAOYSA-N
XLogP8.69
TPSA105.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.53
LogP ≤ 58.69
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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Frequently Asked Questions

What is the IUPAC name of N-(4-bromobenzoyl)-3-(4-bromophenyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-(4-bromobenzoyl)-3-(4-bromophenyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide (CID 71092230) is N-(4-bromobenzoyl)-3-(4-bromophenyl)-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)-3-(4-bromophenyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(4-bromobenzoyl)-3-(4-bromophenyl)-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)c(-c6ccc(Br)cc6)c5c4)CC3)c2c1.
What is the InChIKey of N-(4-bromobenzoyl)-3-(4-bromophenyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The InChIKey is RRHHIWJYCRVXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33Br2N5O3/c40-29-9-5-26(6-10-29)36-33-22-31(13-15-35(33)49-37(36)39(48)44-38(47)27-7-11-30(41)12-8-27)46-19-17-45(18-20-46)16-2-1-3-28-24-43-34-14-4-25(23-42)21-32(28)34/h4-15,21-22,24,43H,1-3,16-20H2,(H,44,47,48).
What are the key properties of N-(4-bromobenzoyl)-3-(4-bromophenyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
N-(4-bromobenzoyl)-3-(4-bromophenyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide has a molecular weight of 779.53 g/mol, XLogP of 8.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobenzoyl)-3-(4-bromophenyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 71092230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).