2-methoxyethyl 2-(9-ethylcarbazol-3-yl)-3H-benzimidazole-5-carboxylate

C25H23N3O3 — CID 175469021

IUPAC2-methoxyethyl 2-(9-ethylcarbazol-3-yl)-3H-benzimidazole-5-carboxylate
SMILESCCn1c2ccccc2c2cc(-c3nc4ccc(C(=O)OCCOC)cc4[nH]3)ccc21
InChIInChI=1S/C25H23N3O3/c1-3-28-22-7-5-4-6-18(22)19-14-16(9-11-23(19)28)24-26-20-10-8-17(15-21(20)27-24)25(29)31-13-12-30-2/h4-11,14-15H,3,12-13H2,1-2H3,(H,26,27)
InChIKeyDDCVJXCIRIONTB-UHFFFAOYSA-N
MW413.48 g/mol
LogP5.16
Rot. Bonds6

About 2-methoxyethyl 2-(9-ethylcarbazol-3-yl)-3H-benzimidazole-5-carboxylate

2-methoxyethyl 2-(9-ethylcarbazol-3-yl)-3H-benzimidazole-5-carboxylate (PubChem CID 175469021) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-methoxyethyl 2-(9-ethylcarbazol-3-yl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2-(9-ethylcarbazol-3-yl)-3H-benzimidazole-5-carboxylate
PubChem CID175469021
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name2-methoxyethyl 2-(9-ethylcarbazol-3-yl)-3H-benzimidazole-5-carboxylate
SMILESCCn1c2ccccc2c2cc(-c3nc4ccc(C(=O)OCCOC)cc4[nH]3)ccc21
InChIInChI=1S/C25H23N3O3/c1-3-28-22-7-5-4-6-18(22)19-14-16(9-11-23(19)28)24-26-20-10-8-17(15-21(20)27-24)25(29)31-13-12-30-2/h4-11,14-15H,3,12-13H2,1-2H3,(H,26,27)
InChIKeyDDCVJXCIRIONTB-UHFFFAOYSA-N
XLogP5.16
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23972297
[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23744460
ethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate
CID 134694491
propyl 2-(3-bromophenyl)-3H-benzimidazole-5-carboxylate
CID 97036279
ethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91673681
9-ethyl-3-(1H-imidazo[4,5-b]pyridin-2-yl)carbazole
CID 10041217
methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate
CID 4915421
methyl 2-(4-propoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 91902829
methyl 2-(3,4-dihydroxyphenyl)-3H-benzimidazole-5-carboxylate
CID 136663209
2-(9-ethylcarbazol-3-yl)-1-(2-methoxyethyl)-6-methylbenzimidazole-5-carboxylic acid
CID 90202748
methyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 1229665
[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 23802740

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-(9-ethylcarbazol-3-yl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of 2-methoxyethyl 2-(9-ethylcarbazol-3-yl)-3H-benzimidazole-5-carboxylate (CID 175469021) is 2-methoxyethyl 2-(9-ethylcarbazol-3-yl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2-(9-ethylcarbazol-3-yl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for 2-methoxyethyl 2-(9-ethylcarbazol-3-yl)-3H-benzimidazole-5-carboxylate is CCn1c2ccccc2c2cc(-c3nc4ccc(C(=O)OCCOC)cc4[nH]3)ccc21.
What is the InChIKey of 2-methoxyethyl 2-(9-ethylcarbazol-3-yl)-3H-benzimidazole-5-carboxylate?
The InChIKey is DDCVJXCIRIONTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-3-28-22-7-5-4-6-18(22)19-14-16(9-11-23(19)28)24-26-20-10-8-17(15-21(20)27-24)25(29)31-13-12-30-2/h4-11,14-15H,3,12-13H2,1-2H3,(H,26,27).
What are the key properties of 2-methoxyethyl 2-(9-ethylcarbazol-3-yl)-3H-benzimidazole-5-carboxylate?
2-methoxyethyl 2-(9-ethylcarbazol-3-yl)-3H-benzimidazole-5-carboxylate has a molecular weight of 413.48 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-(9-ethylcarbazol-3-yl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 175469021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).