1-(cyclopropylmethyl)-2-(9-ethylpyrido[2,3-b]indol-3-yl)-4,6-dimethylbenzimidazole-5-carboxylic acid

C27H26N4O2 — CID 90202362

IUPAC1-(cyclopropylmethyl)-2-(9-ethylpyrido[2,3-b]indol-3-yl)-4,6-dimethylbenzimidazole-5-carboxylic acid
SMILESCCn1c2ccccc2c2cc(-c3nc4c(C)c(C(=O)O)c(C)cc4n3CC3CC3)cnc21
InChIInChI=1S/C27H26N4O2/c1-4-30-21-8-6-5-7-19(21)20-12-18(13-28-26(20)30)25-29-24-16(3)23(27(32)33)15(2)11-22(24)31(25)14-17-9-10-17/h5-8,11-13,17H,4,9-10,14H2,1-3H3,(H,32,33)
InChIKeyHEZYMJNZBMURAR-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.95
Rot. Bonds5

About 1-(cyclopropylmethyl)-2-(9-ethylpyrido[2,3-b]indol-3-yl)-4,6-dimethylbenzimidazole-5-carboxylic acid

1-(cyclopropylmethyl)-2-(9-ethylpyrido[2,3-b]indol-3-yl)-4,6-dimethylbenzimidazole-5-carboxylic acid (PubChem CID 90202362) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-(9-ethylpyrido[2,3-b]indol-3-yl)-4,6-dimethylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-(9-ethylpyrido[2,3-b]indol-3-yl)-4,6-dimethylbenzimidazole-5-carboxylic acid
PubChem CID90202362
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name1-(cyclopropylmethyl)-2-(9-ethylpyrido[2,3-b]indol-3-yl)-4,6-dimethylbenzimidazole-5-carboxylic acid
SMILESCCn1c2ccccc2c2cc(-c3nc4c(C)c(C(=O)O)c(C)cc4n3CC3CC3)cnc21
InChIInChI=1S/C27H26N4O2/c1-4-30-21-8-6-5-7-19(21)20-12-18(13-28-26(20)30)25-29-24-16(3)23(27(32)33)15(2)11-22(24)31(25)14-17-9-10-17/h5-8,11-13,17H,4,9-10,14H2,1-3H3,(H,32,33)
InChIKeyHEZYMJNZBMURAR-UHFFFAOYSA-N
XLogP5.95
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
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-ethylpyrido[2,3-b]indol-3-yl)-4,6-dimethylbenzimidazole-5-carboxylic acid?
The IUPAC name of 1-(cyclopropylmethyl)-2-(9-ethylpyrido[2,3-b]indol-3-yl)-4,6-dimethylbenzimidazole-5-carboxylic acid (CID 90202362) is 1-(cyclopropylmethyl)-2-(9-ethylpyrido[2,3-b]indol-3-yl)-4,6-dimethylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-(9-ethylpyrido[2,3-b]indol-3-yl)-4,6-dimethylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(cyclopropylmethyl)-2-(9-ethylpyrido[2,3-b]indol-3-yl)-4,6-dimethylbenzimidazole-5-carboxylic acid is CCn1c2ccccc2c2cc(-c3nc4c(C)c(C(=O)O)c(C)cc4n3CC3CC3)cnc21.
What is the InChIKey of 1-(cyclopropylmethyl)-2-(9-ethylpyrido[2,3-b]indol-3-yl)-4,6-dimethylbenzimidazole-5-carboxylic acid?
The InChIKey is HEZYMJNZBMURAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-4-30-21-8-6-5-7-19(21)20-12-18(13-28-26(20)30)25-29-24-16(3)23(27(32)33)15(2)11-22(24)31(25)14-17-9-10-17/h5-8,11-13,17H,4,9-10,14H2,1-3H3,(H,32,33).
What are the key properties of 1-(cyclopropylmethyl)-2-(9-ethylpyrido[2,3-b]indol-3-yl)-4,6-dimethylbenzimidazole-5-carboxylic acid?
1-(cyclopropylmethyl)-2-(9-ethylpyrido[2,3-b]indol-3-yl)-4,6-dimethylbenzimidazole-5-carboxylic acid has a molecular weight of 438.53 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-(9-ethylpyrido[2,3-b]indol-3-yl)-4,6-dimethylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 90202362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).