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

C27H25N3O3 — CID 90202380

IUPAC1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-6-methoxybenzimidazole-5-carboxylic acid
SMILESCCn1c2ccccc2c2cc(-c3nc4cc(C(=O)O)c(OC)cc4n3CC3CC3)ccc21
InChIInChI=1S/C27H25N3O3/c1-3-29-22-7-5-4-6-18(22)19-12-17(10-11-23(19)29)26-28-21-13-20(27(31)32)25(33-2)14-24(21)30(26)15-16-8-9-16/h4-7,10-14,16H,3,8-9,15H2,1-2H3,(H,31,32)
InChIKeyOODXJBKGDCRQEA-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.95
Rot. Bonds6

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

1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-6-methoxybenzimidazole-5-carboxylic acid (PubChem CID 90202380) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-6-methoxybenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-6-methoxybenzimidazole-5-carboxylic acid
PubChem CID90202380
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-6-methoxybenzimidazole-5-carboxylic acid
SMILESCCn1c2ccccc2c2cc(-c3nc4cc(C(=O)O)c(OC)cc4n3CC3CC3)ccc21
InChIInChI=1S/C27H25N3O3/c1-3-29-22-7-5-4-6-18(22)19-12-17(10-11-23(19)29)26-28-21-13-20(27(31)32)25(33-2)14-24(21)30(26)15-16-8-9-16/h4-7,10-14,16H,3,8-9,15H2,1-2H3,(H,31,32)
InChIKeyOODXJBKGDCRQEA-UHFFFAOYSA-N
XLogP5.95
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-6-methoxybenzimidazole-5-carboxylic acid?
The IUPAC name of 1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-6-methoxybenzimidazole-5-carboxylic acid (CID 90202380) is 1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-6-methoxybenzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-6-methoxybenzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-6-methoxybenzimidazole-5-carboxylic acid is CCn1c2ccccc2c2cc(-c3nc4cc(C(=O)O)c(OC)cc4n3CC3CC3)ccc21.
What is the InChIKey of 1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-6-methoxybenzimidazole-5-carboxylic acid?
The InChIKey is OODXJBKGDCRQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-3-29-22-7-5-4-6-18(22)19-12-17(10-11-23(19)29)26-28-21-13-20(27(31)32)25(33-2)14-24(21)30(26)15-16-8-9-16/h4-7,10-14,16H,3,8-9,15H2,1-2H3,(H,31,32).
What are the key properties of 1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-6-methoxybenzimidazole-5-carboxylic acid?
1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-6-methoxybenzimidazole-5-carboxylic acid has a molecular weight of 439.52 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-6-methoxybenzimidazole-5-carboxylic acid is sourced from PubChem (CID 90202380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).