methyl 2-(9-ethyl-6-fluoro-8-methylcarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylate

C28H28FN3O3 — CID 118165907

IUPACmethyl 2-(9-ethyl-6-fluoro-8-methylcarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylate
SMILESCCn1c2ccc(-c3nc4c(C)c(C(=O)OC)ccc4n3CCOC)cc2c2cc(F)cc(C)c21
InChIInChI=1S/C28H28FN3O3/c1-6-31-23-9-7-18(14-21(23)22-15-19(29)13-16(2)26(22)31)27-30-25-17(3)20(28(33)35-5)8-10-24(25)32(27)11-12-34-4/h7-10,13-15H,6,11-12H2,1-5H3
InChIKeyOAPBSYAOBRLSAA-UHFFFAOYSA-N
MW473.55 g/mol
LogP6.02
Rot. Bonds6

About methyl 2-(9-ethyl-6-fluoro-8-methylcarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylate

methyl 2-(9-ethyl-6-fluoro-8-methylcarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylate (PubChem CID 118165907) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is methyl 2-(9-ethyl-6-fluoro-8-methylcarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(9-ethyl-6-fluoro-8-methylcarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylate
PubChem CID118165907
Molecular FormulaC28H28FN3O3
Molecular Weight473.55 g/mol
Exact Mass473.21
IUPAC Namemethyl 2-(9-ethyl-6-fluoro-8-methylcarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylate
SMILESCCn1c2ccc(-c3nc4c(C)c(C(=O)OC)ccc4n3CCOC)cc2c2cc(F)cc(C)c21
InChIInChI=1S/C28H28FN3O3/c1-6-31-23-9-7-18(14-21(23)22-15-19(29)13-16(2)26(22)31)27-30-25-17(3)20(28(33)35-5)8-10-24(25)32(27)11-12-34-4/h7-10,13-15H,6,11-12H2,1-5H3
InChIKeyOAPBSYAOBRLSAA-UHFFFAOYSA-N
XLogP6.02
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(9-ethyl-6-fluoro-8-methylcarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 2-(9-ethyl-6-fluoro-8-methylcarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylate (CID 118165907) is methyl 2-(9-ethyl-6-fluoro-8-methylcarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(9-ethyl-6-fluoro-8-methylcarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-(9-ethyl-6-fluoro-8-methylcarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylate is CCn1c2ccc(-c3nc4c(C)c(C(=O)OC)ccc4n3CCOC)cc2c2cc(F)cc(C)c21.
What is the InChIKey of methyl 2-(9-ethyl-6-fluoro-8-methylcarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylate?
The InChIKey is OAPBSYAOBRLSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O3/c1-6-31-23-9-7-18(14-21(23)22-15-19(29)13-16(2)26(22)31)27-30-25-17(3)20(28(33)35-5)8-10-24(25)32(27)11-12-34-4/h7-10,13-15H,6,11-12H2,1-5H3.
What are the key properties of methyl 2-(9-ethyl-6-fluoro-8-methylcarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylate?
methyl 2-(9-ethyl-6-fluoro-8-methylcarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylate has a molecular weight of 473.55 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(9-ethyl-6-fluoro-8-methylcarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 118165907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).