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

C21H18N6O2 — CID 50939890

IUPAC[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(hydroxymethyl)-1H-indol-2-yl]methanone
SMILESCc1nc2ccc(-n3ncc(C(=O)c4cc5ccc(CO)cc5[nH]4)c3N)cc2[nH]1
InChIInChI=1S/C21H18N6O2/c1-11-24-16-5-4-14(8-18(16)25-11)27-21(22)15(9-23-27)20(29)19-7-13-3-2-12(10-28)6-17(13)26-19/h2-9,26,28H,10,22H2,1H3,(H,24,25)
InChIKeyHKLFXGIFTLYVQG-UHFFFAOYSA-N
MW386.42 g/mol
LogP2.84
Rot. Bonds4

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

[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(hydroxymethyl)-1H-indol-2-yl]methanone (PubChem CID 50939890) has the molecular formula C21H18N6O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(hydroxymethyl)-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(hydroxymethyl)-1H-indol-2-yl]methanone
PubChem CID50939890
Molecular FormulaC21H18N6O2
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC Name[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(hydroxymethyl)-1H-indol-2-yl]methanone
SMILESCc1nc2ccc(-n3ncc(C(=O)c4cc5ccc(CO)cc5[nH]4)c3N)cc2[nH]1
InChIInChI=1S/C21H18N6O2/c1-11-24-16-5-4-14(8-18(16)25-11)27-21(22)15(9-23-27)20(29)19-7-13-3-2-12(10-28)6-17(13)26-19/h2-9,26,28H,10,22H2,1H3,(H,24,25)
InChIKeyHKLFXGIFTLYVQG-UHFFFAOYSA-N
XLogP2.84
TPSA125.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.84
H-Bond Donors ≤ 54
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-(hydroxymethyl)-1H-indol-2-yl]methanone?
The IUPAC name of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(hydroxymethyl)-1H-indol-2-yl]methanone (CID 50939890) is [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(hydroxymethyl)-1H-indol-2-yl]methanone.
What is the SMILES notation for [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(hydroxymethyl)-1H-indol-2-yl]methanone?
The canonical SMILES for [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(hydroxymethyl)-1H-indol-2-yl]methanone is Cc1nc2ccc(-n3ncc(C(=O)c4cc5ccc(CO)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-(hydroxymethyl)-1H-indol-2-yl]methanone?
The InChIKey is HKLFXGIFTLYVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2/c1-11-24-16-5-4-14(8-18(16)25-11)27-21(22)15(9-23-27)20(29)19-7-13-3-2-12(10-28)6-17(13)26-19/h2-9,26,28H,10,22H2,1H3,(H,24,25).
What are the key properties of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(hydroxymethyl)-1H-indol-2-yl]methanone?
[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(hydroxymethyl)-1H-indol-2-yl]methanone has a molecular weight of 386.42 g/mol, XLogP of 2.84, 4 rotatable bonds, 4 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-(hydroxymethyl)-1H-indol-2-yl]methanone is sourced from PubChem (CID 50939890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).