5-iodo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol

C22H22IN5O2 — CID 142752450

IUPAC5-iodo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
SMILESOc1[nH]c2ccc(I)cc2c1C1=Nc2ccccc2/C1=N\OCCN1CCNCC1
InChIInChI=1S/C22H22IN5O2/c23-14-5-6-18-16(13-14)19(22(29)26-18)21-20(15-3-1-2-4-17(15)25-21)27-30-12-11-28-9-7-24-8-10-28/h1-6,13,24,26,29H,7-12H2/b27-20+
InChIKeyIBGTWQWASIPCNO-NHFJDJAPSA-N
MW515.36 g/mol
LogP3.24
Rot. Bonds5

About 5-iodo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol

5-iodo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol (PubChem CID 142752450) has the molecular formula C22H22IN5O2 and a molecular weight of 515.36 g/mol. Its IUPAC name is 5-iodo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol.

Molecular Properties

Compound Name5-iodo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
PubChem CID142752450
Molecular FormulaC22H22IN5O2
Molecular Weight515.36 g/mol
Exact Mass515.08
IUPAC Name5-iodo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
SMILESOc1[nH]c2ccc(I)cc2c1C1=Nc2ccccc2/C1=N\OCCN1CCNCC1
InChIInChI=1S/C22H22IN5O2/c23-14-5-6-18-16(13-14)19(22(29)26-18)21-20(15-3-1-2-4-17(15)25-21)27-30-12-11-28-9-7-24-8-10-28/h1-6,13,24,26,29H,7-12H2/b27-20+
InChIKeyIBGTWQWASIPCNO-NHFJDJAPSA-N
XLogP3.24
TPSA85.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.36
LogP ≤ 53.24
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': 'iodine', '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 5-iodo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol?
The IUPAC name of 5-iodo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol (CID 142752450) is 5-iodo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol.
What is the SMILES notation for 5-iodo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol?
The canonical SMILES for 5-iodo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol is Oc1[nH]c2ccc(I)cc2c1C1=Nc2ccccc2/C1=N\OCCN1CCNCC1.
What is the InChIKey of 5-iodo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol?
The InChIKey is IBGTWQWASIPCNO-NHFJDJAPSA-N. The full InChI is InChI=1S/C22H22IN5O2/c23-14-5-6-18-16(13-14)19(22(29)26-18)21-20(15-3-1-2-4-17(15)25-21)27-30-12-11-28-9-7-24-8-10-28/h1-6,13,24,26,29H,7-12H2/b27-20+.
What are the key properties of 5-iodo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol?
5-iodo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol has a molecular weight of 515.36 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol is sourced from PubChem (CID 142752450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).