pyrimidin-5-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C23H19ClN4O3 — CID 171358840

IUPACpyrimidin-5-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2cncnc2)cc1
InChIInChI=1S/C23H19ClN4O3/c1-30-16-5-2-14(3-6-16)22-21-18(19-10-15(24)4-7-20(19)27-21)8-9-28(22)23(29)31-17-11-25-13-26-12-17/h2-7,10-13,22,27H,8-9H2,1H3
InChIKeyVGFZDUZYYYUYOY-UHFFFAOYSA-N
MW434.88 g/mol
LogP4.77
Rot. Bonds3

About pyrimidin-5-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

pyrimidin-5-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 171358840) has the molecular formula C23H19ClN4O3 and a molecular weight of 434.88 g/mol. Its IUPAC name is pyrimidin-5-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Namepyrimidin-5-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID171358840
Molecular FormulaC23H19ClN4O3
Molecular Weight434.88 g/mol
Exact Mass434.11
IUPAC Namepyrimidin-5-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2cncnc2)cc1
InChIInChI=1S/C23H19ClN4O3/c1-30-16-5-2-14(3-6-16)22-21-18(19-10-15(24)4-7-20(19)27-21)8-9-28(22)23(29)31-17-11-25-13-26-12-17/h2-7,10-13,22,27H,8-9H2,1H3
InChIKeyVGFZDUZYYYUYOY-UHFFFAOYSA-N
XLogP4.77
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 pyrimidin-5-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of pyrimidin-5-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 171358840) is pyrimidin-5-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for pyrimidin-5-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for pyrimidin-5-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2cncnc2)cc1.
What is the InChIKey of pyrimidin-5-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is VGFZDUZYYYUYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O3/c1-30-16-5-2-14(3-6-16)22-21-18(19-10-15(24)4-7-20(19)27-21)8-9-28(22)23(29)31-17-11-25-13-26-12-17/h2-7,10-13,22,27H,8-9H2,1H3.
What are the key properties of pyrimidin-5-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
pyrimidin-5-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 434.88 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidin-5-yl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 171358840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).