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

C25H24N6O3 — CID 50938732

IUPAC[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(oxan-4-yloxy)-1H-indol-2-yl]methanone
SMILESCc1nc2ccc(-n3ncc(C(=O)c4cc5ccc(OC6CCOCC6)cc5[nH]4)c3N)cc2[nH]1
InChIInChI=1S/C25H24N6O3/c1-14-28-20-5-3-16(11-22(20)29-14)31-25(26)19(13-27-31)24(32)23-10-15-2-4-18(12-21(15)30-23)34-17-6-8-33-9-7-17/h2-5,10-13,17,30H,6-9,26H2,1H3,(H,28,29)
InChIKeyFBKIPMHVNJQANW-UHFFFAOYSA-N
MW456.51 g/mol
LogP3.91
Rot. Bonds5

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

[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(oxan-4-yloxy)-1H-indol-2-yl]methanone (PubChem CID 50938732) has the molecular formula C25H24N6O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(oxan-4-yloxy)-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(oxan-4-yloxy)-1H-indol-2-yl]methanone
PubChem CID50938732
Molecular FormulaC25H24N6O3
Molecular Weight456.51 g/mol
Exact Mass456.19
IUPAC Name[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(oxan-4-yloxy)-1H-indol-2-yl]methanone
SMILESCc1nc2ccc(-n3ncc(C(=O)c4cc5ccc(OC6CCOCC6)cc5[nH]4)c3N)cc2[nH]1
InChIInChI=1S/C25H24N6O3/c1-14-28-20-5-3-16(11-22(20)29-14)31-25(26)19(13-27-31)24(32)23-10-15-2-4-18(12-21(15)30-23)34-17-6-8-33-9-7-17/h2-5,10-13,17,30H,6-9,26H2,1H3,(H,28,29)
InChIKeyFBKIPMHVNJQANW-UHFFFAOYSA-N
XLogP3.91
TPSA123.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.91
H-Bond Donors ≤ 53
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-(oxan-4-yloxy)-1H-indol-2-yl]methanone?
The IUPAC name of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(oxan-4-yloxy)-1H-indol-2-yl]methanone (CID 50938732) is [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(oxan-4-yloxy)-1H-indol-2-yl]methanone.
What is the SMILES notation for [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(oxan-4-yloxy)-1H-indol-2-yl]methanone?
The canonical SMILES for [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(oxan-4-yloxy)-1H-indol-2-yl]methanone is Cc1nc2ccc(-n3ncc(C(=O)c4cc5ccc(OC6CCOCC6)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-(oxan-4-yloxy)-1H-indol-2-yl]methanone?
The InChIKey is FBKIPMHVNJQANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3/c1-14-28-20-5-3-16(11-22(20)29-14)31-25(26)19(13-27-31)24(32)23-10-15-2-4-18(12-21(15)30-23)34-17-6-8-33-9-7-17/h2-5,10-13,17,30H,6-9,26H2,1H3,(H,28,29).
What are the key properties of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(oxan-4-yloxy)-1H-indol-2-yl]methanone?
[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(oxan-4-yloxy)-1H-indol-2-yl]methanone has a molecular weight of 456.51 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 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-(oxan-4-yloxy)-1H-indol-2-yl]methanone is sourced from PubChem (CID 50938732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).