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

C25H22N4O2 — CID 90202484

IUPAC1-(cyclopropylmethyl)-2-(9-ethylpyrido[3,4-b]indol-6-yl)benzimidazole-5-carboxylic acid
SMILESCCn1c2ccc(-c3nc4cc(C(=O)O)ccc4n3CC3CC3)cc2c2ccncc21
InChIInChI=1S/C25H22N4O2/c1-2-28-21-7-5-16(11-19(21)18-9-10-26-13-23(18)28)24-27-20-12-17(25(30)31)6-8-22(20)29(24)14-15-3-4-15/h5-13,15H,2-4,14H2,1H3,(H,30,31)
InChIKeyKHSJFGUPDOZGHZ-UHFFFAOYSA-N
MW410.48 g/mol
LogP5.33
Rot. Bonds5

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

1-(cyclopropylmethyl)-2-(9-ethylpyrido[3,4-b]indol-6-yl)benzimidazole-5-carboxylic acid (PubChem CID 90202484) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-(9-ethylpyrido[3,4-b]indol-6-yl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-(9-ethylpyrido[3,4-b]indol-6-yl)benzimidazole-5-carboxylic acid
PubChem CID90202484
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name1-(cyclopropylmethyl)-2-(9-ethylpyrido[3,4-b]indol-6-yl)benzimidazole-5-carboxylic acid
SMILESCCn1c2ccc(-c3nc4cc(C(=O)O)ccc4n3CC3CC3)cc2c2ccncc21
InChIInChI=1S/C25H22N4O2/c1-2-28-21-7-5-16(11-19(21)18-9-10-26-13-23(18)28)24-27-20-12-17(25(30)31)6-8-22(20)29(24)14-15-3-4-15/h5-13,15H,2-4,14H2,1H3,(H,30,31)
InChIKeyKHSJFGUPDOZGHZ-UHFFFAOYSA-N
XLogP5.33
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 55.33
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[3,4-b]indol-6-yl)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-(cyclopropylmethyl)-2-(9-ethylpyrido[3,4-b]indol-6-yl)benzimidazole-5-carboxylic acid (CID 90202484) is 1-(cyclopropylmethyl)-2-(9-ethylpyrido[3,4-b]indol-6-yl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-(9-ethylpyrido[3,4-b]indol-6-yl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(cyclopropylmethyl)-2-(9-ethylpyrido[3,4-b]indol-6-yl)benzimidazole-5-carboxylic acid is CCn1c2ccc(-c3nc4cc(C(=O)O)ccc4n3CC3CC3)cc2c2ccncc21.
What is the InChIKey of 1-(cyclopropylmethyl)-2-(9-ethylpyrido[3,4-b]indol-6-yl)benzimidazole-5-carboxylic acid?
The InChIKey is KHSJFGUPDOZGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-2-28-21-7-5-16(11-19(21)18-9-10-26-13-23(18)28)24-27-20-12-17(25(30)31)6-8-22(20)29(24)14-15-3-4-15/h5-13,15H,2-4,14H2,1H3,(H,30,31).
What are the key properties of 1-(cyclopropylmethyl)-2-(9-ethylpyrido[3,4-b]indol-6-yl)benzimidazole-5-carboxylic acid?
1-(cyclopropylmethyl)-2-(9-ethylpyrido[3,4-b]indol-6-yl)benzimidazole-5-carboxylic acid has a molecular weight of 410.48 g/mol, XLogP of 5.33, 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[3,4-b]indol-6-yl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 90202484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).