7-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol

C22H22BrN5O2 — CID 135423823

IUPAC7-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
SMILESOc1[nH]c2c(Br)cccc2c1C1=Nc2ccccc2/C1=N\OCCN1CCNCC1
InChIInChI=1S/C22H22BrN5O2/c23-16-6-3-5-15-18(22(29)26-19(15)16)21-20(14-4-1-2-7-17(14)25-21)27-30-13-12-28-10-8-24-9-11-28/h1-7,24,26,29H,8-13H2/b27-20+
InChIKeyGKPYOIONIPTTMQ-NHFJDJAPSA-N
MW468.36 g/mol
LogP3.40
Rot. Bonds5

About 7-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol

7-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol (PubChem CID 135423823) has the molecular formula C22H22BrN5O2 and a molecular weight of 468.36 g/mol. Its IUPAC name is 7-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol.

Molecular Properties

Compound Name7-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
PubChem CID135423823
Molecular FormulaC22H22BrN5O2
Molecular Weight468.36 g/mol
Exact Mass467.10
IUPAC Name7-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
SMILESOc1[nH]c2c(Br)cccc2c1C1=Nc2ccccc2/C1=N\OCCN1CCNCC1
InChIInChI=1S/C22H22BrN5O2/c23-16-6-3-5-15-18(22(29)26-19(15)16)21-20(14-4-1-2-7-17(14)25-21)27-30-13-12-28-10-8-24-9-11-28/h1-7,24,26,29H,8-13H2/b27-20+
InChIKeyGKPYOIONIPTTMQ-NHFJDJAPSA-N
XLogP3.40
TPSA85.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.36
LogP ≤ 53.40
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 7-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol?
The IUPAC name of 7-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol (CID 135423823) is 7-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol.
What is the SMILES notation for 7-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol?
The canonical SMILES for 7-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol is Oc1[nH]c2c(Br)cccc2c1C1=Nc2ccccc2/C1=N\OCCN1CCNCC1.
What is the InChIKey of 7-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol?
The InChIKey is GKPYOIONIPTTMQ-NHFJDJAPSA-N. The full InChI is InChI=1S/C22H22BrN5O2/c23-16-6-3-5-15-18(22(29)26-19(15)16)21-20(14-4-1-2-7-17(14)25-21)27-30-13-12-28-10-8-24-9-11-28/h1-7,24,26,29H,8-13H2/b27-20+.
What are the key properties of 7-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol?
7-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol has a molecular weight of 468.36 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol is sourced from PubChem (CID 135423823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).