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

C22H23ClN4O2 — CID 142752444

IUPAC3-[(3E)-3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride
SMILESCl.Oc1[nH]c2ccccc2c1C1=Nc2ccccc2/C1=N\OCCN1CCCC1
InChIInChI=1S/C22H22N4O2.ClH/c27-22-19(15-7-1-3-9-17(15)24-22)21-20(16-8-2-4-10-18(16)23-21)25-28-14-13-26-11-5-6-12-26;/h1-4,7-10,24,27H,5-6,11-14H2;1H/b25-20+;
InChIKeyZYMBHQRBLXZWIK-UDLBSFQBSA-N
MW410.91 g/mol
LogP4.25
Rot. Bonds5

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

3-[(3E)-3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride (PubChem CID 142752444) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is 3-[(3E)-3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride.

Molecular Properties

Compound Name3-[(3E)-3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride
PubChem CID142752444
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC Name3-[(3E)-3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride
SMILESCl.Oc1[nH]c2ccccc2c1C1=Nc2ccccc2/C1=N\OCCN1CCCC1
InChIInChI=1S/C22H22N4O2.ClH/c27-22-19(15-7-1-3-9-17(15)24-22)21-20(16-8-2-4-10-18(16)23-21)25-28-14-13-26-11-5-6-12-26;/h1-4,7-10,24,27H,5-6,11-14H2;1H/b25-20+;
InChIKeyZYMBHQRBLXZWIK-UDLBSFQBSA-N
XLogP4.25
TPSA73.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride?
The IUPAC name of 3-[(3E)-3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride (CID 142752444) is 3-[(3E)-3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride.
What is the SMILES notation for 3-[(3E)-3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride?
The canonical SMILES for 3-[(3E)-3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride is Cl.Oc1[nH]c2ccccc2c1C1=Nc2ccccc2/C1=N\OCCN1CCCC1.
What is the InChIKey of 3-[(3E)-3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride?
The InChIKey is ZYMBHQRBLXZWIK-UDLBSFQBSA-N. The full InChI is InChI=1S/C22H22N4O2.ClH/c27-22-19(15-7-1-3-9-17(15)24-22)21-20(16-8-2-4-10-18(16)23-21)25-28-14-13-26-11-5-6-12-26;/h1-4,7-10,24,27H,5-6,11-14H2;1H/b25-20+;.
What are the key properties of 3-[(3E)-3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride?
3-[(3E)-3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride has a molecular weight of 410.91 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride is sourced from PubChem (CID 142752444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).