methyl 4-(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-2-yl)benzoate

C18H16ClN3O2 — CID 87825359

IUPACmethyl 4-(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc(Cl)c3c4c([nH]c3n2)CCCC4)cc1
InChIInChI=1S/C18H16ClN3O2/c1-24-18(23)11-8-6-10(7-9-11)16-21-15(19)14-12-4-2-3-5-13(12)20-17(14)22-16/h6-9H,2-5H2,1H3,(H,20,21,22)
InChIKeyJJDACROKFYPDRT-UHFFFAOYSA-N
MW341.80 g/mol
LogP3.94
Rot. Bonds2

About methyl 4-(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-2-yl)benzoate

methyl 4-(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-2-yl)benzoate (PubChem CID 87825359) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is methyl 4-(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-2-yl)benzoate
PubChem CID87825359
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Namemethyl 4-(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc(Cl)c3c4c([nH]c3n2)CCCC4)cc1
InChIInChI=1S/C18H16ClN3O2/c1-24-18(23)11-8-6-10(7-9-11)16-21-15(19)14-12-4-2-3-5-13(12)20-17(14)22-16/h6-9H,2-5H2,1H3,(H,20,21,22)
InChIKeyJJDACROKFYPDRT-UHFFFAOYSA-N
XLogP3.94
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-2-yl)benzoate?
The IUPAC name of methyl 4-(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-2-yl)benzoate (CID 87825359) is methyl 4-(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-2-yl)benzoate.
What is the SMILES notation for methyl 4-(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-2-yl)benzoate?
The canonical SMILES for methyl 4-(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-2-yl)benzoate is COC(=O)c1ccc(-c2nc(Cl)c3c4c([nH]c3n2)CCCC4)cc1.
What is the InChIKey of methyl 4-(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-2-yl)benzoate?
The InChIKey is JJDACROKFYPDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2/c1-24-18(23)11-8-6-10(7-9-11)16-21-15(19)14-12-4-2-3-5-13(12)20-17(14)22-16/h6-9H,2-5H2,1H3,(H,20,21,22).
What are the key properties of methyl 4-(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-2-yl)benzoate?
methyl 4-(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-2-yl)benzoate has a molecular weight of 341.80 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-2-yl)benzoate is sourced from PubChem (CID 87825359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).