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

C34H33BrN8O3 — CID 58111256

IUPAC2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide
SMILESCn1nc(-c2ccc3nc(C4(NC(=O)c5ccc6c(C7CCCC7)c(-c7ncc(Br)cn7)n(C)c6c5)CCC4)n(C)c3c2)oc1=O
InChIInChI=1S/C34H33BrN8O3/c1-41-25-15-20(9-11-23(25)27(19-7-4-5-8-19)28(41)29-36-17-22(35)18-37-29)30(44)39-34(13-6-14-34)32-38-24-12-10-21(16-26(24)42(32)2)31-40-43(3)33(45)46-31/h9-12,15-19H,4-8,13-14H2,1-3H3,(H,39,44)
InChIKeyIKKMFTZCGKQOPA-UHFFFAOYSA-N
MW681.60 g/mol
LogP6.11
Rot. Bonds6

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

2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide (PubChem CID 58111256) has the molecular formula C34H33BrN8O3 and a molecular weight of 681.60 g/mol. Its IUPAC name is 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(4-methyl-5-oxo-1,3,4-oxadiazol-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-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide
PubChem CID58111256
Molecular FormulaC34H33BrN8O3
Molecular Weight681.60 g/mol
Exact Mass680.19
IUPAC Name2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide
SMILESCn1nc(-c2ccc3nc(C4(NC(=O)c5ccc6c(C7CCCC7)c(-c7ncc(Br)cn7)n(C)c6c5)CCC4)n(C)c3c2)oc1=O
InChIInChI=1S/C34H33BrN8O3/c1-41-25-15-20(9-11-23(25)27(19-7-4-5-8-19)28(41)29-36-17-22(35)18-37-29)30(44)39-34(13-6-14-34)32-38-24-12-10-21(16-26(24)42(32)2)31-40-43(3)33(45)46-31/h9-12,15-19H,4-8,13-14H2,1-3H3,(H,39,44)
InChIKeyIKKMFTZCGKQOPA-UHFFFAOYSA-N
XLogP6.11
TPSA125.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.60
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(4-methyl-5-oxo-1,3,4-oxadiazol-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-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide (CID 58111256) is 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(4-methyl-5-oxo-1,3,4-oxadiazol-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-(4-methyl-5-oxo-1,3,4-oxadiazol-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-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide is Cn1nc(-c2ccc3nc(C4(NC(=O)c5ccc6c(C7CCCC7)c(-c7ncc(Br)cn7)n(C)c6c5)CCC4)n(C)c3c2)oc1=O.
What is the InChIKey of 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide?
The InChIKey is IKKMFTZCGKQOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33BrN8O3/c1-41-25-15-20(9-11-23(25)27(19-7-4-5-8-19)28(41)29-36-17-22(35)18-37-29)30(44)39-34(13-6-14-34)32-38-24-12-10-21(16-26(24)42(32)2)31-40-43(3)33(45)46-31/h9-12,15-19H,4-8,13-14H2,1-3H3,(H,39,44).
What are the key properties of 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide?
2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide has a molecular weight of 681.60 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 10 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-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide is sourced from PubChem (CID 58111256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).