5-bromo-3-[(3E)-3-[2-(methylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol

C19H17BrN4O2 — CID 136950466

IUPAC5-bromo-3-[(3E)-3-[2-(methylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol
SMILESCNCCO/N=C1/C(c2c(O)[nH]c3ccc(Br)cc23)=Nc2ccccc21
InChIInChI=1S/C19H17BrN4O2/c1-21-8-9-26-24-17-12-4-2-3-5-14(12)22-18(17)16-13-10-11(20)6-7-15(13)23-19(16)25/h2-7,10,21,23,25H,8-9H2,1H3/b24-17+
InChIKeyGTGMYJRCQQZVKT-JJIBRWJFSA-N
MW413.28 g/mol
LogP3.71
Rot. Bonds5

About 5-bromo-3-[(3E)-3-[2-(methylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol

5-bromo-3-[(3E)-3-[2-(methylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol (PubChem CID 136950466) has the molecular formula C19H17BrN4O2 and a molecular weight of 413.28 g/mol. Its IUPAC name is 5-bromo-3-[(3E)-3-[2-(methylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol.

Molecular Properties

Compound Name5-bromo-3-[(3E)-3-[2-(methylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol
PubChem CID136950466
Molecular FormulaC19H17BrN4O2
Molecular Weight413.28 g/mol
Exact Mass412.05
IUPAC Name5-bromo-3-[(3E)-3-[2-(methylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol
SMILESCNCCO/N=C1/C(c2c(O)[nH]c3ccc(Br)cc23)=Nc2ccccc21
InChIInChI=1S/C19H17BrN4O2/c1-21-8-9-26-24-17-12-4-2-3-5-14(12)22-18(17)16-13-10-11(20)6-7-15(13)23-19(16)25/h2-7,10,21,23,25H,8-9H2,1H3/b24-17+
InChIKeyGTGMYJRCQQZVKT-JJIBRWJFSA-N
XLogP3.71
TPSA82.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 53.71
H-Bond Donors ≤ 53
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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Related Compounds

Indirubin deriv. 8a
CID 135398521
Indirubin deriv. 9b
CID 135434955
Indirubin deriv. 9a
CID 135434956
Indirubin-3-methoxime
CID 136043836
5-fluoro-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
CID 135779796
(3Z)-3-[(3E)-3-(2,3-dihydroxypropoxyimino)indolin-2-ylidene]indolin-2-one
CID 135510708
Indirubin 2
CID 135580426
Indirubin deriv. 8f
CID 135434961
4-[1-[3-[2-(3-bromophenyl)-1H-indol-3-yl]propylamino]ethyl]phenol
CID 11744418
3-[2-[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl-methylamino]propane-1,2-diol
CID 135897887
6-bromo-3-[(3E)-3-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol
CID 135897888
6-bromo-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;dihydrochloride
CID 135897897

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(3E)-3-[2-(methylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The IUPAC name of 5-bromo-3-[(3E)-3-[2-(methylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol (CID 136950466) is 5-bromo-3-[(3E)-3-[2-(methylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol.
What is the SMILES notation for 5-bromo-3-[(3E)-3-[2-(methylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The canonical SMILES for 5-bromo-3-[(3E)-3-[2-(methylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol is CNCCO/N=C1/C(c2c(O)[nH]c3ccc(Br)cc23)=Nc2ccccc21.
What is the InChIKey of 5-bromo-3-[(3E)-3-[2-(methylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol?
The InChIKey is GTGMYJRCQQZVKT-JJIBRWJFSA-N. The full InChI is InChI=1S/C19H17BrN4O2/c1-21-8-9-26-24-17-12-4-2-3-5-14(12)22-18(17)16-13-10-11(20)6-7-15(13)23-19(16)25/h2-7,10,21,23,25H,8-9H2,1H3/b24-17+.
What are the key properties of 5-bromo-3-[(3E)-3-[2-(methylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol?
5-bromo-3-[(3E)-3-[2-(methylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol has a molecular weight of 413.28 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(3E)-3-[2-(methylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol is sourced from PubChem (CID 136950466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).