butyl 2-(4-amino-7-bromopyrimido[4,5-b]indol-9-yl)acetate

C16H17BrN4O2 — CID 175857527

IUPACbutyl 2-(4-amino-7-bromopyrimido[4,5-b]indol-9-yl)acetate
SMILESCCCCOC(=O)Cn1c2cc(Br)ccc2c2c(N)ncnc21
InChIInChI=1S/C16H17BrN4O2/c1-2-3-6-23-13(22)8-21-12-7-10(17)4-5-11(12)14-15(18)19-9-20-16(14)21/h4-5,7,9H,2-3,6,8H2,1H3,(H2,18,19,20)
InChIKeyHUZPWHDJJZKRLV-UHFFFAOYSA-N
MW377.24 g/mol
LogP3.27
Rot. Bonds5

About butyl 2-(4-amino-7-bromopyrimido[4,5-b]indol-9-yl)acetate

butyl 2-(4-amino-7-bromopyrimido[4,5-b]indol-9-yl)acetate (PubChem CID 175857527) has the molecular formula C16H17BrN4O2 and a molecular weight of 377.24 g/mol. Its IUPAC name is butyl 2-(4-amino-7-bromopyrimido[4,5-b]indol-9-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(4-amino-7-bromopyrimido[4,5-b]indol-9-yl)acetate
PubChem CID175857527
Molecular FormulaC16H17BrN4O2
Molecular Weight377.24 g/mol
Exact Mass376.05
IUPAC Namebutyl 2-(4-amino-7-bromopyrimido[4,5-b]indol-9-yl)acetate
SMILESCCCCOC(=O)Cn1c2cc(Br)ccc2c2c(N)ncnc21
InChIInChI=1S/C16H17BrN4O2/c1-2-3-6-23-13(22)8-21-12-7-10(17)4-5-11(12)14-15(18)19-9-20-16(14)21/h4-5,7,9H,2-3,6,8H2,1H3,(H2,18,19,20)
InChIKeyHUZPWHDJJZKRLV-UHFFFAOYSA-N
XLogP3.27
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(4-amino-7-bromopyrimido[4,5-b]indol-9-yl)acetate?
The IUPAC name of butyl 2-(4-amino-7-bromopyrimido[4,5-b]indol-9-yl)acetate (CID 175857527) is butyl 2-(4-amino-7-bromopyrimido[4,5-b]indol-9-yl)acetate.
What is the SMILES notation for butyl 2-(4-amino-7-bromopyrimido[4,5-b]indol-9-yl)acetate?
The canonical SMILES for butyl 2-(4-amino-7-bromopyrimido[4,5-b]indol-9-yl)acetate is CCCCOC(=O)Cn1c2cc(Br)ccc2c2c(N)ncnc21.
What is the InChIKey of butyl 2-(4-amino-7-bromopyrimido[4,5-b]indol-9-yl)acetate?
The InChIKey is HUZPWHDJJZKRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O2/c1-2-3-6-23-13(22)8-21-12-7-10(17)4-5-11(12)14-15(18)19-9-20-16(14)21/h4-5,7,9H,2-3,6,8H2,1H3,(H2,18,19,20).
What are the key properties of butyl 2-(4-amino-7-bromopyrimido[4,5-b]indol-9-yl)acetate?
butyl 2-(4-amino-7-bromopyrimido[4,5-b]indol-9-yl)acetate has a molecular weight of 377.24 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4-amino-7-bromopyrimido[4,5-b]indol-9-yl)acetate is sourced from PubChem (CID 175857527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).