butyl (E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoate

C38H41BrN6O3 — CID 86665161

IUPACbutyl (E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccc2nc(C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ncc(Br)cn6)n(C)c5c4)CCC3)n(C)c2c1
InChIInChI=1S/C38H41BrN6O3/c1-4-5-19-48-32(46)16-12-24-11-15-29-31(20-24)45(3)37(42-29)38(17-8-18-38)43-36(47)26-13-14-28-30(21-26)44(2)34(33(28)25-9-6-7-10-25)35-40-22-27(39)23-41-35/h11-16,20-23,25H,4-10,17-19H2,1-3H3,(H,43,47)/b16-12+
InChIKeyMJBVHORKEKMLMK-FOWTUZBSSA-N
MW709.69 g/mol
LogP8.11
Rot. Bonds10

About butyl (E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoate

butyl (E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoate (PubChem CID 86665161) has the molecular formula C38H41BrN6O3 and a molecular weight of 709.69 g/mol. Its IUPAC name is butyl (E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoate
PubChem CID86665161
Molecular FormulaC38H41BrN6O3
Molecular Weight709.69 g/mol
Exact Mass708.24
IUPAC Namebutyl (E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccc2nc(C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ncc(Br)cn6)n(C)c5c4)CCC3)n(C)c2c1
InChIInChI=1S/C38H41BrN6O3/c1-4-5-19-48-32(46)16-12-24-11-15-29-31(20-24)45(3)37(42-29)38(17-8-18-38)43-36(47)26-13-14-28-30(21-26)44(2)34(33(28)25-9-6-7-10-25)35-40-22-27(39)23-41-35/h11-16,20-23,25H,4-10,17-19H2,1-3H3,(H,43,47)/b16-12+
InChIKeyMJBVHORKEKMLMK-FOWTUZBSSA-N
XLogP8.11
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.69
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoate?
The IUPAC name of butyl (E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoate (CID 86665161) is butyl (E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoate.
What is the SMILES notation for butyl (E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoate?
The canonical SMILES for butyl (E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoate is CCCCOC(=O)/C=C/c1ccc2nc(C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ncc(Br)cn6)n(C)c5c4)CCC3)n(C)c2c1.
What is the InChIKey of butyl (E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoate?
The InChIKey is MJBVHORKEKMLMK-FOWTUZBSSA-N. The full InChI is InChI=1S/C38H41BrN6O3/c1-4-5-19-48-32(46)16-12-24-11-15-29-31(20-24)45(3)37(42-29)38(17-8-18-38)43-36(47)26-13-14-28-30(21-26)44(2)34(33(28)25-9-6-7-10-25)35-40-22-27(39)23-41-35/h11-16,20-23,25H,4-10,17-19H2,1-3H3,(H,43,47)/b16-12+.
What are the key properties of butyl (E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoate?
butyl (E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoate has a molecular weight of 709.69 g/mol, XLogP of 8.11, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoate is sourced from PubChem (CID 86665161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).