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

C25H31N3O3 — CID 57399010

IUPACmethyl 9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCCc1cc(CC)nc(OCCCn2c3c(c4cc(C(=O)OC)ccc42)CCCC3)n1
InChIInChI=1S/C25H31N3O3/c1-4-18-16-19(5-2)27-25(26-18)31-14-8-13-28-22-10-7-6-9-20(22)21-15-17(24(29)30-3)11-12-23(21)28/h11-12,15-16H,4-10,13-14H2,1-3H3
InChIKeyPKFXWMRGWRDZKT-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.69
Rot. Bonds8

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

methyl 9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (PubChem CID 57399010) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is methyl 9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
PubChem CID57399010
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Namemethyl 9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCCc1cc(CC)nc(OCCCn2c3c(c4cc(C(=O)OC)ccc42)CCCC3)n1
InChIInChI=1S/C25H31N3O3/c1-4-18-16-19(5-2)27-25(26-18)31-14-8-13-28-22-10-7-6-9-20(22)21-15-17(24(29)30-3)11-12-23(21)28/h11-12,15-16H,4-10,13-14H2,1-3H3
InChIKeyPKFXWMRGWRDZKT-UHFFFAOYSA-N
XLogP4.69
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.69
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-(4,6-diethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The IUPAC name of methyl 9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (CID 57399010) is methyl 9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.
What is the SMILES notation for methyl 9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The canonical SMILES for methyl 9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is CCc1cc(CC)nc(OCCCn2c3c(c4cc(C(=O)OC)ccc42)CCCC3)n1.
What is the InChIKey of methyl 9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The InChIKey is PKFXWMRGWRDZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-4-18-16-19(5-2)27-25(26-18)31-14-8-13-28-22-10-7-6-9-20(22)21-15-17(24(29)30-3)11-12-23(21)28/h11-12,15-16H,4-10,13-14H2,1-3H3.
What are the key properties of methyl 9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
methyl 9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is sourced from PubChem (CID 57399010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).