1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-6-fluorobenzimidazole-5-carboxylic acid

C26H22FN3O2 — CID 90202677

IUPAC1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-6-fluorobenzimidazole-5-carboxylic acid
SMILESCCn1c2ccccc2c2cc(-c3nc4cc(C(=O)O)c(F)cc4n3CC3CC3)ccc21
InChIInChI=1S/C26H22FN3O2/c1-2-29-22-6-4-3-5-17(22)18-11-16(9-10-23(18)29)25-28-21-12-19(26(31)32)20(27)13-24(21)30(25)14-15-7-8-15/h3-6,9-13,15H,2,7-8,14H2,1H3,(H,31,32)
InChIKeyJYMMCQLLFAFGHN-UHFFFAOYSA-N
MW427.48 g/mol
LogP6.08
Rot. Bonds5

About 1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-6-fluorobenzimidazole-5-carboxylic acid

1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-6-fluorobenzimidazole-5-carboxylic acid (PubChem CID 90202677) has the molecular formula C26H22FN3O2 and a molecular weight of 427.48 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-6-fluorobenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-6-fluorobenzimidazole-5-carboxylic acid
PubChem CID90202677
Molecular FormulaC26H22FN3O2
Molecular Weight427.48 g/mol
Exact Mass427.17
IUPAC Name1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-6-fluorobenzimidazole-5-carboxylic acid
SMILESCCn1c2ccccc2c2cc(-c3nc4cc(C(=O)O)c(F)cc4n3CC3CC3)ccc21
InChIInChI=1S/C26H22FN3O2/c1-2-29-22-6-4-3-5-17(22)18-11-16(9-10-23(18)29)25-28-21-12-19(26(31)32)20(27)13-24(21)30(25)14-15-7-8-15/h3-6,9-13,15H,2,7-8,14H2,1H3,(H,31,32)
InChIKeyJYMMCQLLFAFGHN-UHFFFAOYSA-N
XLogP6.08
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.48
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-6-fluorobenzimidazole-5-carboxylic acid?
The IUPAC name of 1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-6-fluorobenzimidazole-5-carboxylic acid (CID 90202677) is 1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-6-fluorobenzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-6-fluorobenzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-6-fluorobenzimidazole-5-carboxylic acid is CCn1c2ccccc2c2cc(-c3nc4cc(C(=O)O)c(F)cc4n3CC3CC3)ccc21.
What is the InChIKey of 1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-6-fluorobenzimidazole-5-carboxylic acid?
The InChIKey is JYMMCQLLFAFGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O2/c1-2-29-22-6-4-3-5-17(22)18-11-16(9-10-23(18)29)25-28-21-12-19(26(31)32)20(27)13-24(21)30(25)14-15-7-8-15/h3-6,9-13,15H,2,7-8,14H2,1H3,(H,31,32).
What are the key properties of 1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-6-fluorobenzimidazole-5-carboxylic acid?
1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-6-fluorobenzimidazole-5-carboxylic acid has a molecular weight of 427.48 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-6-fluorobenzimidazole-5-carboxylic acid is sourced from PubChem (CID 90202677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).