2-[9-(cyanomethyl)carbazol-3-yl]-1-(cyclopropylmethyl)benzimidazole-5-carboxylic acid

C26H20N4O2 — CID 129161138

IUPAC2-[9-(cyanomethyl)carbazol-3-yl]-1-(cyclopropylmethyl)benzimidazole-5-carboxylic acid
SMILESN#CCn1c2ccccc2c2cc(-c3nc4cc(C(=O)O)ccc4n3CC3CC3)ccc21
InChIInChI=1S/C26H20N4O2/c27-11-12-29-22-4-2-1-3-19(22)20-13-17(7-9-23(20)29)25-28-21-14-18(26(31)32)8-10-24(21)30(25)15-16-5-6-16/h1-4,7-10,13-14,16H,5-6,12,15H2,(H,31,32)
InChIKeyLQDPWIPAWGNILT-UHFFFAOYSA-N
MW420.47 g/mol
LogP5.44
Rot. Bonds5

About 2-[9-(cyanomethyl)carbazol-3-yl]-1-(cyclopropylmethyl)benzimidazole-5-carboxylic acid

2-[9-(cyanomethyl)carbazol-3-yl]-1-(cyclopropylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 129161138) has the molecular formula C26H20N4O2 and a molecular weight of 420.47 g/mol. Its IUPAC name is 2-[9-(cyanomethyl)carbazol-3-yl]-1-(cyclopropylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[9-(cyanomethyl)carbazol-3-yl]-1-(cyclopropylmethyl)benzimidazole-5-carboxylic acid
PubChem CID129161138
Molecular FormulaC26H20N4O2
Molecular Weight420.47 g/mol
Exact Mass420.16
IUPAC Name2-[9-(cyanomethyl)carbazol-3-yl]-1-(cyclopropylmethyl)benzimidazole-5-carboxylic acid
SMILESN#CCn1c2ccccc2c2cc(-c3nc4cc(C(=O)O)ccc4n3CC3CC3)ccc21
InChIInChI=1S/C26H20N4O2/c27-11-12-29-22-4-2-1-3-19(22)20-13-17(7-9-23(20)29)25-28-21-14-18(26(31)32)8-10-24(21)30(25)15-16-5-6-16/h1-4,7-10,13-14,16H,5-6,12,15H2,(H,31,32)
InChIKeyLQDPWIPAWGNILT-UHFFFAOYSA-N
XLogP5.44
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.47
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(cyclopropylmethyl)-2-methylbenzimidazole-5-carboxylic acid
CID 43140453
1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-6-methoxybenzimidazole-5-carboxylic acid
CID 90202380
[2-[9-(cyclobutylmethyl)carbazol-3-yl]-1-(2-methoxyethyl)benzimidazol-5-yl] hydrogen carbonate
CID 90202307
[4-chloro-1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)benzimidazol-5-yl] hydrogen carbonate
CID 90202703
2-ethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 63711769
[1-(cyclohexylmethyl)-2-naphthalen-1-ylbenzimidazol-5-yl]-piperidin-1-ylmethanone
CID 155598851
1-[(3-hydroxycyclohexyl)methyl]-2-methylbenzimidazole-5-carboxylic acid
CID 106137169
9-(cyclopropylmethyl)carbazole-3-carbonitrile
CID 117368332
1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carbonitrile;1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carboxylic acid
CID 158430869
9-ethylcarbazole-3-carboxylic acid
CID 4912869
2-[2-(cyclopentanecarbonylamino)ethyl]-1-(cyclopropylmethyl)benzimidazole-5-carboxylic acid
CID 42817396
1-(cyclopropylmethyl)-2-(9-ethylpyrido[2,3-b]indol-3-yl)-4,6-dimethylbenzimidazole-5-carboxylic acid
CID 90202362

Frequently Asked Questions

What is the IUPAC name of 2-[9-(cyanomethyl)carbazol-3-yl]-1-(cyclopropylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[9-(cyanomethyl)carbazol-3-yl]-1-(cyclopropylmethyl)benzimidazole-5-carboxylic acid (CID 129161138) is 2-[9-(cyanomethyl)carbazol-3-yl]-1-(cyclopropylmethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[9-(cyanomethyl)carbazol-3-yl]-1-(cyclopropylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[9-(cyanomethyl)carbazol-3-yl]-1-(cyclopropylmethyl)benzimidazole-5-carboxylic acid is N#CCn1c2ccccc2c2cc(-c3nc4cc(C(=O)O)ccc4n3CC3CC3)ccc21.
What is the InChIKey of 2-[9-(cyanomethyl)carbazol-3-yl]-1-(cyclopropylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is LQDPWIPAWGNILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O2/c27-11-12-29-22-4-2-1-3-19(22)20-13-17(7-9-23(20)29)25-28-21-14-18(26(31)32)8-10-24(21)30(25)15-16-5-6-16/h1-4,7-10,13-14,16H,5-6,12,15H2,(H,31,32).
What are the key properties of 2-[9-(cyanomethyl)carbazol-3-yl]-1-(cyclopropylmethyl)benzimidazole-5-carboxylic acid?
2-[9-(cyanomethyl)carbazol-3-yl]-1-(cyclopropylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 420.47 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(cyanomethyl)carbazol-3-yl]-1-(cyclopropylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 129161138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).