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

C27H30N8O2 — CID 50939891

IUPAC[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-indol-2-yl]methanone
SMILESCc1nc2ccc(-n3ncc(C(=O)c4cc5ccc(OCCN6CCN(C)CC6)cc5[nH]4)c3N)cc2[nH]1
InChIInChI=1S/C27H30N8O2/c1-17-30-22-6-4-19(14-24(22)31-17)35-27(28)21(16-29-35)26(36)25-13-18-3-5-20(15-23(18)32-25)37-12-11-34-9-7-33(2)8-10-34/h3-6,13-16,32H,7-12,28H2,1-2H3,(H,30,31)
InChIKeyYRFNUGHTYVDUEW-UHFFFAOYSA-N
MW498.59 g/mol
LogP2.98
Rot. Bonds7

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

[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-indol-2-yl]methanone (PubChem CID 50939891) has the molecular formula C27H30N8O2 and a molecular weight of 498.59 g/mol. Its IUPAC name is [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-indol-2-yl]methanone
PubChem CID50939891
Molecular FormulaC27H30N8O2
Molecular Weight498.59 g/mol
Exact Mass498.25
IUPAC Name[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-indol-2-yl]methanone
SMILESCc1nc2ccc(-n3ncc(C(=O)c4cc5ccc(OCCN6CCN(C)CC6)cc5[nH]4)c3N)cc2[nH]1
InChIInChI=1S/C27H30N8O2/c1-17-30-22-6-4-19(14-24(22)31-17)35-27(28)21(16-29-35)26(36)25-13-18-3-5-20(15-23(18)32-25)37-12-11-34-9-7-33(2)8-10-34/h3-6,13-16,32H,7-12,28H2,1-2H3,(H,30,31)
InChIKeyYRFNUGHTYVDUEW-UHFFFAOYSA-N
XLogP2.98
TPSA121.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-(4-methylpiperazin-1-yl)ethoxy]-1H-indol-2-yl]methanone?
The IUPAC name of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-indol-2-yl]methanone (CID 50939891) is [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-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-(4-methylpiperazin-1-yl)ethoxy]-1H-indol-2-yl]methanone?
The canonical SMILES for [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-indol-2-yl]methanone is Cc1nc2ccc(-n3ncc(C(=O)c4cc5ccc(OCCN6CCN(C)CC6)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-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-indol-2-yl]methanone?
The InChIKey is YRFNUGHTYVDUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O2/c1-17-30-22-6-4-19(14-24(22)31-17)35-27(28)21(16-29-35)26(36)25-13-18-3-5-20(15-23(18)32-25)37-12-11-34-9-7-33(2)8-10-34/h3-6,13-16,32H,7-12,28H2,1-2H3,(H,30,31).
What are the key properties of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-indol-2-yl]methanone?
[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-indol-2-yl]methanone has a molecular weight of 498.59 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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-(4-methylpiperazin-1-yl)ethoxy]-1H-indol-2-yl]methanone is sourced from PubChem (CID 50939891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).