[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(2-methoxyphenyl)-1H-indol-2-yl]methanone

C27H22N6O2 — CID 50940362

IUPAC[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(2-methoxyphenyl)-1H-indol-2-yl]methanone
SMILESCOc1ccccc1-c1ccc2cc(C(=O)c3cnn(-c4ccc5nc(C)[nH]c5c4)c3N)[nH]c2c1
InChIInChI=1S/C27H22N6O2/c1-15-30-21-10-9-18(13-23(21)31-15)33-27(28)20(14-29-33)26(34)24-12-17-8-7-16(11-22(17)32-24)19-5-3-4-6-25(19)35-2/h3-14,32H,28H2,1-2H3,(H,30,31)
InChIKeyUZJUXSBJDWBORI-UHFFFAOYSA-N
MW462.51 g/mol
LogP5.03
Rot. Bonds5

About [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(2-methoxyphenyl)-1H-indol-2-yl]methanone

[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(2-methoxyphenyl)-1H-indol-2-yl]methanone (PubChem CID 50940362) has the molecular formula C27H22N6O2 and a molecular weight of 462.51 g/mol. Its IUPAC name is [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(2-methoxyphenyl)-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(2-methoxyphenyl)-1H-indol-2-yl]methanone
PubChem CID50940362
Molecular FormulaC27H22N6O2
Molecular Weight462.51 g/mol
Exact Mass462.18
IUPAC Name[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(2-methoxyphenyl)-1H-indol-2-yl]methanone
SMILESCOc1ccccc1-c1ccc2cc(C(=O)c3cnn(-c4ccc5nc(C)[nH]c5c4)c3N)[nH]c2c1
InChIInChI=1S/C27H22N6O2/c1-15-30-21-10-9-18(13-23(21)31-15)33-27(28)20(14-29-33)26(34)24-12-17-8-7-16(11-22(17)32-24)19-5-3-4-6-25(19)35-2/h3-14,32H,28H2,1-2H3,(H,30,31)
InChIKeyUZJUXSBJDWBORI-UHFFFAOYSA-N
XLogP5.03
TPSA114.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(2-methoxyphenyl)-1H-indol-2-yl]methanone?
The IUPAC name of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(2-methoxyphenyl)-1H-indol-2-yl]methanone (CID 50940362) is [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(2-methoxyphenyl)-1H-indol-2-yl]methanone.
What is the SMILES notation for [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(2-methoxyphenyl)-1H-indol-2-yl]methanone?
The canonical SMILES for [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(2-methoxyphenyl)-1H-indol-2-yl]methanone is COc1ccccc1-c1ccc2cc(C(=O)c3cnn(-c4ccc5nc(C)[nH]c5c4)c3N)[nH]c2c1.
What is the InChIKey of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(2-methoxyphenyl)-1H-indol-2-yl]methanone?
The InChIKey is UZJUXSBJDWBORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O2/c1-15-30-21-10-9-18(13-23(21)31-15)33-27(28)20(14-29-33)26(34)24-12-17-8-7-16(11-22(17)32-24)19-5-3-4-6-25(19)35-2/h3-14,32H,28H2,1-2H3,(H,30,31).
What are the key properties of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(2-methoxyphenyl)-1H-indol-2-yl]methanone?
[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(2-methoxyphenyl)-1H-indol-2-yl]methanone has a molecular weight of 462.51 g/mol, XLogP of 5.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(2-methoxyphenyl)-1H-indol-2-yl]methanone is sourced from PubChem (CID 50940362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).