2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(5-oxo-4H-1,3-oxazol-2-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide

C34H32BrN7O3 — CID 70795400

IUPAC2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(5-oxo-4H-1,3-oxazol-2-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide
SMILESCn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Br)cn5)n(C)c4c3)CCC2)nc2ccc(C3=NCC(=O)O3)cc21
InChIInChI=1S/C34H32BrN7O3/c1-41-25-14-20(8-10-23(25)28(19-6-3-4-7-19)29(41)30-36-16-22(35)17-37-30)31(44)40-34(12-5-13-34)33-39-24-11-9-21(15-26(24)42(33)2)32-38-18-27(43)45-32/h8-11,14-17,19H,3-7,12-13,18H2,1-2H3,(H,40,44)
InChIKeyMWOQYGGEEGIZRU-UHFFFAOYSA-N
MW666.58 g/mol
LogP6.05
Rot. Bonds6

About 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(5-oxo-4H-1,3-oxazol-2-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide

2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(5-oxo-4H-1,3-oxazol-2-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide (PubChem CID 70795400) has the molecular formula C34H32BrN7O3 and a molecular weight of 666.58 g/mol. Its IUPAC name is 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(5-oxo-4H-1,3-oxazol-2-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide.

Molecular Properties

Compound Name2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(5-oxo-4H-1,3-oxazol-2-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide
PubChem CID70795400
Molecular FormulaC34H32BrN7O3
Molecular Weight666.58 g/mol
Exact Mass665.17
IUPAC Name2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(5-oxo-4H-1,3-oxazol-2-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide
SMILESCn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Br)cn5)n(C)c4c3)CCC2)nc2ccc(C3=NCC(=O)O3)cc21
InChIInChI=1S/C34H32BrN7O3/c1-41-25-14-20(8-10-23(25)28(19-6-3-4-7-19)29(41)30-36-16-22(35)17-37-30)31(44)40-34(12-5-13-34)33-39-24-11-9-21(15-26(24)42(33)2)32-38-18-27(43)45-32/h8-11,14-17,19H,3-7,12-13,18H2,1-2H3,(H,40,44)
InChIKeyMWOQYGGEEGIZRU-UHFFFAOYSA-N
XLogP6.05
TPSA116.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.58
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(5-oxo-4H-1,3-oxazol-2-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide?
The IUPAC name of 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(5-oxo-4H-1,3-oxazol-2-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide (CID 70795400) is 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(5-oxo-4H-1,3-oxazol-2-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide.
What is the SMILES notation for 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(5-oxo-4H-1,3-oxazol-2-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide?
The canonical SMILES for 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(5-oxo-4H-1,3-oxazol-2-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide is Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Br)cn5)n(C)c4c3)CCC2)nc2ccc(C3=NCC(=O)O3)cc21.
What is the InChIKey of 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(5-oxo-4H-1,3-oxazol-2-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide?
The InChIKey is MWOQYGGEEGIZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32BrN7O3/c1-41-25-14-20(8-10-23(25)28(19-6-3-4-7-19)29(41)30-36-16-22(35)17-37-30)31(44)40-34(12-5-13-34)33-39-24-11-9-21(15-26(24)42(33)2)32-38-18-27(43)45-32/h8-11,14-17,19H,3-7,12-13,18H2,1-2H3,(H,40,44).
What are the key properties of 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(5-oxo-4H-1,3-oxazol-2-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide?
2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(5-oxo-4H-1,3-oxazol-2-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide has a molecular weight of 666.58 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(5-oxo-4H-1,3-oxazol-2-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide is sourced from PubChem (CID 70795400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).