2-(9-ethylcarbazol-3-yl)-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid

C27H25N3O3 — CID 90202290

IUPAC2-(9-ethylcarbazol-3-yl)-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESCCn1c2ccccc2c2cc(-c3nc4cc(C(=O)O)ccc4n3CC3CCCO3)ccc21
InChIInChI=1S/C27H25N3O3/c1-2-29-23-8-4-3-7-20(23)21-14-17(9-11-24(21)29)26-28-22-15-18(27(31)32)10-12-25(22)30(26)16-19-6-5-13-33-19/h3-4,7-12,14-15,19H,2,5-6,13,16H2,1H3,(H,31,32)
InChIKeyXNIZGEFJXNDHLS-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.71
Rot. Bonds5

About 2-(9-ethylcarbazol-3-yl)-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-(9-ethylcarbazol-3-yl)-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 90202290) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-(9-ethylcarbazol-3-yl)-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(9-ethylcarbazol-3-yl)-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid
PubChem CID90202290
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name2-(9-ethylcarbazol-3-yl)-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESCCn1c2ccccc2c2cc(-c3nc4cc(C(=O)O)ccc4n3CC3CCCO3)ccc21
InChIInChI=1S/C27H25N3O3/c1-2-29-23-8-4-3-7-20(23)21-14-17(9-11-24(21)29)26-28-22-15-18(27(31)32)10-12-25(22)30(26)16-19-6-5-13-33-19/h3-4,7-12,14-15,19H,2,5-6,13,16H2,1H3,(H,31,32)
InChIKeyXNIZGEFJXNDHLS-UHFFFAOYSA-N
XLogP5.71
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(9-ethylcarbazol-3-yl)-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(9-ethylcarbazol-3-yl)-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 90202290) is 2-(9-ethylcarbazol-3-yl)-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(9-ethylcarbazol-3-yl)-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(9-ethylcarbazol-3-yl)-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid is CCn1c2ccccc2c2cc(-c3nc4cc(C(=O)O)ccc4n3CC3CCCO3)ccc21.
What is the InChIKey of 2-(9-ethylcarbazol-3-yl)-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is XNIZGEFJXNDHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-2-29-23-8-4-3-7-20(23)21-14-17(9-11-24(21)29)26-28-22-15-18(27(31)32)10-12-25(22)30(26)16-19-6-5-13-33-19/h3-4,7-12,14-15,19H,2,5-6,13,16H2,1H3,(H,31,32).
What are the key properties of 2-(9-ethylcarbazol-3-yl)-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid?
2-(9-ethylcarbazol-3-yl)-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 439.52 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-ethylcarbazol-3-yl)-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 90202290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).