2-(9-ethylcarbazol-3-yl)-7-methyl-3-prop-2-enylbenzimidazole-5-carboxylic acid

C26H23N3O2 — CID 90202381

IUPAC2-(9-ethylcarbazol-3-yl)-7-methyl-3-prop-2-enylbenzimidazole-5-carboxylic acid
SMILESC=CCn1c(-c2ccc3c(c2)c2ccccc2n3CC)nc2c(C)cc(C(=O)O)cc21
InChIInChI=1S/C26H23N3O2/c1-4-12-29-23-15-18(26(30)31)13-16(3)24(23)27-25(29)17-10-11-22-20(14-17)19-8-6-7-9-21(19)28(22)5-2/h4,6-11,13-15H,1,5,12H2,2-3H3,(H,30,31)
InChIKeyZHKLWUORPLWTAX-UHFFFAOYSA-N
MW409.49 g/mol
LogP6.02
Rot. Bonds5

About 2-(9-ethylcarbazol-3-yl)-7-methyl-3-prop-2-enylbenzimidazole-5-carboxylic acid

2-(9-ethylcarbazol-3-yl)-7-methyl-3-prop-2-enylbenzimidazole-5-carboxylic acid (PubChem CID 90202381) has the molecular formula C26H23N3O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-(9-ethylcarbazol-3-yl)-7-methyl-3-prop-2-enylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(9-ethylcarbazol-3-yl)-7-methyl-3-prop-2-enylbenzimidazole-5-carboxylic acid
PubChem CID90202381
Molecular FormulaC26H23N3O2
Molecular Weight409.49 g/mol
Exact Mass409.18
IUPAC Name2-(9-ethylcarbazol-3-yl)-7-methyl-3-prop-2-enylbenzimidazole-5-carboxylic acid
SMILESC=CCn1c(-c2ccc3c(c2)c2ccccc2n3CC)nc2c(C)cc(C(=O)O)cc21
InChIInChI=1S/C26H23N3O2/c1-4-12-29-23-15-18(26(30)31)13-16(3)24(23)27-25(29)17-10-11-22-20(14-17)19-8-6-7-9-21(19)28(22)5-2/h4,6-11,13-15H,1,5,12H2,2-3H3,(H,30,31)
InChIKeyZHKLWUORPLWTAX-UHFFFAOYSA-N
XLogP6.02
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(9-ethylcarbazol-3-yl)-7-methyl-3-prop-2-enylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-(9-ethylcarbazol-3-yl)-7-methyl-3-prop-2-enylbenzimidazole-5-carboxylic acid (CID 90202381) is 2-(9-ethylcarbazol-3-yl)-7-methyl-3-prop-2-enylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(9-ethylcarbazol-3-yl)-7-methyl-3-prop-2-enylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(9-ethylcarbazol-3-yl)-7-methyl-3-prop-2-enylbenzimidazole-5-carboxylic acid is C=CCn1c(-c2ccc3c(c2)c2ccccc2n3CC)nc2c(C)cc(C(=O)O)cc21.
What is the InChIKey of 2-(9-ethylcarbazol-3-yl)-7-methyl-3-prop-2-enylbenzimidazole-5-carboxylic acid?
The InChIKey is ZHKLWUORPLWTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2/c1-4-12-29-23-15-18(26(30)31)13-16(3)24(23)27-25(29)17-10-11-22-20(14-17)19-8-6-7-9-21(19)28(22)5-2/h4,6-11,13-15H,1,5,12H2,2-3H3,(H,30,31).
What are the key properties of 2-(9-ethylcarbazol-3-yl)-7-methyl-3-prop-2-enylbenzimidazole-5-carboxylic acid?
2-(9-ethylcarbazol-3-yl)-7-methyl-3-prop-2-enylbenzimidazole-5-carboxylic acid has a molecular weight of 409.49 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-ethylcarbazol-3-yl)-7-methyl-3-prop-2-enylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 90202381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).