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

C25H26N8O — CID 50938730

IUPAC[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(piperazin-1-ylmethyl)-1H-indol-2-yl]methanone
SMILESCc1nc2ccc(-n3ncc(C(=O)c4cc5ccc(CN6CCNCC6)cc5[nH]4)c3N)cc2[nH]1
InChIInChI=1S/C25H26N8O/c1-15-29-20-5-4-18(12-22(20)30-15)33-25(26)19(13-28-33)24(34)23-11-17-3-2-16(10-21(17)31-23)14-32-8-6-27-7-9-32/h2-5,10-13,27,31H,6-9,14,26H2,1H3,(H,29,30)
InChIKeyYAQMWABNMQSFJS-UHFFFAOYSA-N
MW454.54 g/mol
LogP2.76
Rot. Bonds5

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

[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(piperazin-1-ylmethyl)-1H-indol-2-yl]methanone (PubChem CID 50938730) has the molecular formula C25H26N8O and a molecular weight of 454.54 g/mol. Its IUPAC name is [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(piperazin-1-ylmethyl)-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(piperazin-1-ylmethyl)-1H-indol-2-yl]methanone
PubChem CID50938730
Molecular FormulaC25H26N8O
Molecular Weight454.54 g/mol
Exact Mass454.22
IUPAC Name[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(piperazin-1-ylmethyl)-1H-indol-2-yl]methanone
SMILESCc1nc2ccc(-n3ncc(C(=O)c4cc5ccc(CN6CCNCC6)cc5[nH]4)c3N)cc2[nH]1
InChIInChI=1S/C25H26N8O/c1-15-29-20-5-4-18(12-22(20)30-15)33-25(26)19(13-28-33)24(34)23-11-17-3-2-16(10-21(17)31-23)14-32-8-6-27-7-9-32/h2-5,10-13,27,31H,6-9,14,26H2,1H3,(H,29,30)
InChIKeyYAQMWABNMQSFJS-UHFFFAOYSA-N
XLogP2.76
TPSA120.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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-(piperazin-1-ylmethyl)-1H-indol-2-yl]methanone?
The IUPAC name of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(piperazin-1-ylmethyl)-1H-indol-2-yl]methanone (CID 50938730) is [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(piperazin-1-ylmethyl)-1H-indol-2-yl]methanone.
What is the SMILES notation for [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(piperazin-1-ylmethyl)-1H-indol-2-yl]methanone?
The canonical SMILES for [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(piperazin-1-ylmethyl)-1H-indol-2-yl]methanone is Cc1nc2ccc(-n3ncc(C(=O)c4cc5ccc(CN6CCNCC6)cc5[nH]4)c3N)cc2[nH]1.
What is the InChIKey of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(piperazin-1-ylmethyl)-1H-indol-2-yl]methanone?
The InChIKey is YAQMWABNMQSFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O/c1-15-29-20-5-4-18(12-22(20)30-15)33-25(26)19(13-28-33)24(34)23-11-17-3-2-16(10-21(17)31-23)14-32-8-6-27-7-9-32/h2-5,10-13,27,31H,6-9,14,26H2,1H3,(H,29,30).
What are the key properties of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(piperazin-1-ylmethyl)-1H-indol-2-yl]methanone?
[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(piperazin-1-ylmethyl)-1H-indol-2-yl]methanone has a molecular weight of 454.54 g/mol, XLogP of 2.76, 5 rotatable bonds, 4 hydrogen bond donors, and 7 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-(piperazin-1-ylmethyl)-1H-indol-2-yl]methanone is sourced from PubChem (CID 50938730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).