ethyl 8-(2-aminopyrimidin-5-yl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate

C26H35N5O2 — CID 118283205

IUPACethyl 8-(2-aminopyrimidin-5-yl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
SMILESCCCCCCCCn1c2c(c3cc(-c4cnc(N)nc4)ccc31)CN(C(=O)OCC)CC2
InChIInChI=1S/C26H35N5O2/c1-3-5-6-7-8-9-13-31-23-11-10-19(20-16-28-25(27)29-17-20)15-21(23)22-18-30(14-12-24(22)31)26(32)33-4-2/h10-11,15-17H,3-9,12-14,18H2,1-2H3,(H2,27,28,29)
InChIKeyAQXXKVAFNIDONF-UHFFFAOYSA-N
MW449.60 g/mol
LogP5.56
Rot. Bonds9

About ethyl 8-(2-aminopyrimidin-5-yl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate

ethyl 8-(2-aminopyrimidin-5-yl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate (PubChem CID 118283205) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is ethyl 8-(2-aminopyrimidin-5-yl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-(2-aminopyrimidin-5-yl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
PubChem CID118283205
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC Nameethyl 8-(2-aminopyrimidin-5-yl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
SMILESCCCCCCCCn1c2c(c3cc(-c4cnc(N)nc4)ccc31)CN(C(=O)OCC)CC2
InChIInChI=1S/C26H35N5O2/c1-3-5-6-7-8-9-13-31-23-11-10-19(20-16-28-25(27)29-17-20)15-21(23)22-18-30(14-12-24(22)31)26(32)33-4-2/h10-11,15-17H,3-9,12-14,18H2,1-2H3,(H2,27,28,29)
InChIKeyAQXXKVAFNIDONF-UHFFFAOYSA-N
XLogP5.56
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-(2-aminopyrimidin-5-yl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The IUPAC name of ethyl 8-(2-aminopyrimidin-5-yl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate (CID 118283205) is ethyl 8-(2-aminopyrimidin-5-yl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate.
What is the SMILES notation for ethyl 8-(2-aminopyrimidin-5-yl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The canonical SMILES for ethyl 8-(2-aminopyrimidin-5-yl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate is CCCCCCCCn1c2c(c3cc(-c4cnc(N)nc4)ccc31)CN(C(=O)OCC)CC2.
What is the InChIKey of ethyl 8-(2-aminopyrimidin-5-yl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The InChIKey is AQXXKVAFNIDONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O2/c1-3-5-6-7-8-9-13-31-23-11-10-19(20-16-28-25(27)29-17-20)15-21(23)22-18-30(14-12-24(22)31)26(32)33-4-2/h10-11,15-17H,3-9,12-14,18H2,1-2H3,(H2,27,28,29).
What are the key properties of ethyl 8-(2-aminopyrimidin-5-yl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
ethyl 8-(2-aminopyrimidin-5-yl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate has a molecular weight of 449.60 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(2-aminopyrimidin-5-yl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 118283205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).