3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride

C22H24ClN5O2 — CID 162664320

IUPAC3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride
SMILESCl.Oc1[nH]c2ccccc2c1C1=Nc2ccccc2/C1=N\OCCN1CCNCC1
InChIInChI=1S/C22H23N5O2.ClH/c28-22-19(15-5-1-3-7-17(15)25-22)21-20(16-6-2-4-8-18(16)24-21)26-29-14-13-27-11-9-23-10-12-27;/h1-8,23,25,28H,9-14H2;1H/b26-20+;
InChIKeyLZOOIDXQNZJNQN-ZFUDNRMFSA-N
MW425.92 g/mol
LogP3.06
Rot. Bonds5

About 3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride

3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride (PubChem CID 162664320) has the molecular formula C22H24ClN5O2 and a molecular weight of 425.92 g/mol. Its IUPAC name is 3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride.

Molecular Properties

Compound Name3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride
PubChem CID162664320
Molecular FormulaC22H24ClN5O2
Molecular Weight425.92 g/mol
Exact Mass425.16
IUPAC Name3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride
SMILESCl.Oc1[nH]c2ccccc2c1C1=Nc2ccccc2/C1=N\OCCN1CCNCC1
InChIInChI=1S/C22H23N5O2.ClH/c28-22-19(15-5-1-3-7-17(15)25-22)21-20(16-6-2-4-8-18(16)24-21)26-29-14-13-27-11-9-23-10-12-27;/h1-8,23,25,28H,9-14H2;1H/b26-20+;
InChIKeyLZOOIDXQNZJNQN-ZFUDNRMFSA-N
XLogP3.06
TPSA85.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_imine_A(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride?
The IUPAC name of 3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride (CID 162664320) is 3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride.
What is the SMILES notation for 3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride?
The canonical SMILES for 3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride is Cl.Oc1[nH]c2ccccc2c1C1=Nc2ccccc2/C1=N\OCCN1CCNCC1.
What is the InChIKey of 3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride?
The InChIKey is LZOOIDXQNZJNQN-ZFUDNRMFSA-N. The full InChI is InChI=1S/C22H23N5O2.ClH/c28-22-19(15-5-1-3-7-17(15)25-22)21-20(16-6-2-4-8-18(16)24-21)26-29-14-13-27-11-9-23-10-12-27;/h1-8,23,25,28H,9-14H2;1H/b26-20+;.
What are the key properties of 3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride?
3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride has a molecular weight of 425.92 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride is sourced from PubChem (CID 162664320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).