1-[4-[[2-[6-(2H-tetrazol-5-yl)-1H-indazol-3-yl]-1H-indol-5-yl]methyl]piperazin-1-yl]ethanone

C23H23N9O — CID 135559054

IUPAC1-[4-[[2-[6-(2H-tetrazol-5-yl)-1H-indazol-3-yl]-1H-indol-5-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccc3[nH]c(-c4n[nH]c5cc(-c6nn[nH]n6)ccc45)cc3c2)CC1
InChIInChI=1S/C23H23N9O/c1-14(33)32-8-6-31(7-9-32)13-15-2-5-19-17(10-15)12-21(24-19)22-18-4-3-16(11-20(18)25-26-22)23-27-29-30-28-23/h2-5,10-12,24H,6-9,13H2,1H3,(H,25,26)(H,27,28,29,30)
InChIKeyCRORYKZRUAIGSN-UHFFFAOYSA-N
MW441.50 g/mol
LogP2.56
Rot. Bonds4

About 1-[4-[[2-[6-(2H-tetrazol-5-yl)-1H-indazol-3-yl]-1H-indol-5-yl]methyl]piperazin-1-yl]ethanone

1-[4-[[2-[6-(2H-tetrazol-5-yl)-1H-indazol-3-yl]-1H-indol-5-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 135559054) has the molecular formula C23H23N9O and a molecular weight of 441.50 g/mol. Its IUPAC name is 1-[4-[[2-[6-(2H-tetrazol-5-yl)-1H-indazol-3-yl]-1H-indol-5-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-[6-(2H-tetrazol-5-yl)-1H-indazol-3-yl]-1H-indol-5-yl]methyl]piperazin-1-yl]ethanone
PubChem CID135559054
Molecular FormulaC23H23N9O
Molecular Weight441.50 g/mol
Exact Mass441.20
IUPAC Name1-[4-[[2-[6-(2H-tetrazol-5-yl)-1H-indazol-3-yl]-1H-indol-5-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccc3[nH]c(-c4n[nH]c5cc(-c6nn[nH]n6)ccc45)cc3c2)CC1
InChIInChI=1S/C23H23N9O/c1-14(33)32-8-6-31(7-9-32)13-15-2-5-19-17(10-15)12-21(24-19)22-18-4-3-16(11-20(18)25-26-22)23-27-29-30-28-23/h2-5,10-12,24H,6-9,13H2,1H3,(H,25,26)(H,27,28,29,30)
InChIKeyCRORYKZRUAIGSN-UHFFFAOYSA-N
XLogP2.56
TPSA122.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[6-(2H-tetrazol-5-yl)-1H-indazol-3-yl]-1H-indol-5-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[2-[6-(2H-tetrazol-5-yl)-1H-indazol-3-yl]-1H-indol-5-yl]methyl]piperazin-1-yl]ethanone (CID 135559054) is 1-[4-[[2-[6-(2H-tetrazol-5-yl)-1H-indazol-3-yl]-1H-indol-5-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[2-[6-(2H-tetrazol-5-yl)-1H-indazol-3-yl]-1H-indol-5-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[2-[6-(2H-tetrazol-5-yl)-1H-indazol-3-yl]-1H-indol-5-yl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2ccc3[nH]c(-c4n[nH]c5cc(-c6nn[nH]n6)ccc45)cc3c2)CC1.
What is the InChIKey of 1-[4-[[2-[6-(2H-tetrazol-5-yl)-1H-indazol-3-yl]-1H-indol-5-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is CRORYKZRUAIGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N9O/c1-14(33)32-8-6-31(7-9-32)13-15-2-5-19-17(10-15)12-21(24-19)22-18-4-3-16(11-20(18)25-26-22)23-27-29-30-28-23/h2-5,10-12,24H,6-9,13H2,1H3,(H,25,26)(H,27,28,29,30).
What are the key properties of 1-[4-[[2-[6-(2H-tetrazol-5-yl)-1H-indazol-3-yl]-1H-indol-5-yl]methyl]piperazin-1-yl]ethanone?
1-[4-[[2-[6-(2H-tetrazol-5-yl)-1H-indazol-3-yl]-1H-indol-5-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 441.50 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[6-(2H-tetrazol-5-yl)-1H-indazol-3-yl]-1H-indol-5-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 135559054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).