methyl 9-[3-(6-chloro-2-methylpyrimidin-4-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate

C22H24ClN3O3 — CID 57395482

IUPACmethyl 9-[3-(6-chloro-2-methylpyrimidin-4-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCCOc2cc(Cl)nc(C)n2)CCCC1
InChIInChI=1S/C22H24ClN3O3/c1-14-24-20(23)13-21(25-14)29-11-5-10-26-18-7-4-3-6-16(18)17-12-15(22(27)28-2)8-9-19(17)26/h8-9,12-13H,3-7,10-11H2,1-2H3
InChIKeyPLNNVEPLVMWAFL-UHFFFAOYSA-N
MW413.91 g/mol
LogP4.53
Rot. Bonds6

About methyl 9-[3-(6-chloro-2-methylpyrimidin-4-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate

methyl 9-[3-(6-chloro-2-methylpyrimidin-4-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (PubChem CID 57395482) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is methyl 9-[3-(6-chloro-2-methylpyrimidin-4-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-[3-(6-chloro-2-methylpyrimidin-4-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
PubChem CID57395482
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Namemethyl 9-[3-(6-chloro-2-methylpyrimidin-4-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCCOc2cc(Cl)nc(C)n2)CCCC1
InChIInChI=1S/C22H24ClN3O3/c1-14-24-20(23)13-21(25-14)29-11-5-10-26-18-7-4-3-6-16(18)17-12-15(22(27)28-2)8-9-19(17)26/h8-9,12-13H,3-7,10-11H2,1-2H3
InChIKeyPLNNVEPLVMWAFL-UHFFFAOYSA-N
XLogP4.53
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.53
H-Bond Donors ≤ 50
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 methyl 9-[3-(6-chloro-2-methylpyrimidin-4-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The IUPAC name of methyl 9-[3-(6-chloro-2-methylpyrimidin-4-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (CID 57395482) is methyl 9-[3-(6-chloro-2-methylpyrimidin-4-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.
What is the SMILES notation for methyl 9-[3-(6-chloro-2-methylpyrimidin-4-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The canonical SMILES for methyl 9-[3-(6-chloro-2-methylpyrimidin-4-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is COC(=O)c1ccc2c(c1)c1c(n2CCCOc2cc(Cl)nc(C)n2)CCCC1.
What is the InChIKey of methyl 9-[3-(6-chloro-2-methylpyrimidin-4-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The InChIKey is PLNNVEPLVMWAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-14-24-20(23)13-21(25-14)29-11-5-10-26-18-7-4-3-6-16(18)17-12-15(22(27)28-2)8-9-19(17)26/h8-9,12-13H,3-7,10-11H2,1-2H3.
What are the key properties of methyl 9-[3-(6-chloro-2-methylpyrimidin-4-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
methyl 9-[3-(6-chloro-2-methylpyrimidin-4-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate has a molecular weight of 413.91 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[3-(6-chloro-2-methylpyrimidin-4-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is sourced from PubChem (CID 57395482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).