ethyl 2-(9-ethylcarbazol-3-yl)-1-(oxetan-3-ylmethyl)benzimidazole-5-carboxylate

C28H27N3O3 — CID 122420941

IUPACethyl 2-(9-ethylcarbazol-3-yl)-1-(oxetan-3-ylmethyl)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc3c(c1)c1ccccc1n3CC)n2CC1COC1
InChIInChI=1S/C28H27N3O3/c1-3-30-24-8-6-5-7-21(24)22-13-19(9-11-25(22)30)27-29-23-14-20(28(32)34-4-2)10-12-26(23)31(27)15-18-16-33-17-18/h5-14,18H,3-4,15-17H2,1-2H3
InChIKeyGNQHCGMAMYAYOJ-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.65
Rot. Bonds6

About ethyl 2-(9-ethylcarbazol-3-yl)-1-(oxetan-3-ylmethyl)benzimidazole-5-carboxylate

ethyl 2-(9-ethylcarbazol-3-yl)-1-(oxetan-3-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 122420941) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is ethyl 2-(9-ethylcarbazol-3-yl)-1-(oxetan-3-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(9-ethylcarbazol-3-yl)-1-(oxetan-3-ylmethyl)benzimidazole-5-carboxylate
PubChem CID122420941
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Nameethyl 2-(9-ethylcarbazol-3-yl)-1-(oxetan-3-ylmethyl)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc3c(c1)c1ccccc1n3CC)n2CC1COC1
InChIInChI=1S/C28H27N3O3/c1-3-30-24-8-6-5-7-21(24)22-13-19(9-11-25(22)30)27-29-23-14-20(28(32)34-4-2)10-12-26(23)31(27)15-18-16-33-17-18/h5-14,18H,3-4,15-17H2,1-2H3
InChIKeyGNQHCGMAMYAYOJ-UHFFFAOYSA-N
XLogP5.65
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(9-ethylcarbazol-3-yl)-1-(oxetan-3-ylmethyl)benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-(9-ethylcarbazol-3-yl)-1-(oxetan-3-ylmethyl)benzimidazole-5-carboxylate (CID 122420941) is ethyl 2-(9-ethylcarbazol-3-yl)-1-(oxetan-3-ylmethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(9-ethylcarbazol-3-yl)-1-(oxetan-3-ylmethyl)benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-(9-ethylcarbazol-3-yl)-1-(oxetan-3-ylmethyl)benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(-c1ccc3c(c1)c1ccccc1n3CC)n2CC1COC1.
What is the InChIKey of ethyl 2-(9-ethylcarbazol-3-yl)-1-(oxetan-3-ylmethyl)benzimidazole-5-carboxylate?
The InChIKey is GNQHCGMAMYAYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-3-30-24-8-6-5-7-21(24)22-13-19(9-11-25(22)30)27-29-23-14-20(28(32)34-4-2)10-12-26(23)31(27)15-18-16-33-17-18/h5-14,18H,3-4,15-17H2,1-2H3.
What are the key properties of ethyl 2-(9-ethylcarbazol-3-yl)-1-(oxetan-3-ylmethyl)benzimidazole-5-carboxylate?
ethyl 2-(9-ethylcarbazol-3-yl)-1-(oxetan-3-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(9-ethylcarbazol-3-yl)-1-(oxetan-3-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 122420941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).