3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ium-1-ylethoxyimino)indol-2-yl]-5,7-dichloro-1H-indol-2-ol chloride

C22H20BrCl3N4O2 — CID 135779818

IUPAC3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ium-1-ylethoxyimino)indol-2-yl]-5,7-dichloro-1H-indol-2-ol chloride
SMILESOc1[nH]c2c(Cl)cc(Cl)cc2c1C1=Nc2ccc(Br)cc2/C1=N\OCC[NH+]1CCCC1.[Cl-]
InChIInChI=1S/C22H19BrCl2N4O2.ClH/c23-12-3-4-17-14(9-12)20(28-31-8-7-29-5-1-2-6-29)21(26-17)18-15-10-13(24)11-16(25)19(15)27-22(18)30;/h3-4,9-11,27,30H,1-2,5-8H2;1H/b28-20+;
InChIKeyOXUOHYSWENRWOB-UTGUOAKPSA-N
MW558.69 g/mol
LogP1.48
Rot. Bonds5

About 3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ium-1-ylethoxyimino)indol-2-yl]-5,7-dichloro-1H-indol-2-ol chloride

3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ium-1-ylethoxyimino)indol-2-yl]-5,7-dichloro-1H-indol-2-ol chloride (PubChem CID 135779818) has the molecular formula C22H20BrCl3N4O2 and a molecular weight of 558.69 g/mol. Its IUPAC name is 3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ium-1-ylethoxyimino)indol-2-yl]-5,7-dichloro-1H-indol-2-ol chloride.

Molecular Properties

Compound Name3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ium-1-ylethoxyimino)indol-2-yl]-5,7-dichloro-1H-indol-2-ol chloride
PubChem CID135779818
Molecular FormulaC22H20BrCl3N4O2
Molecular Weight558.69 g/mol
Exact Mass555.98
IUPAC Name3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ium-1-ylethoxyimino)indol-2-yl]-5,7-dichloro-1H-indol-2-ol chloride
SMILESOc1[nH]c2c(Cl)cc(Cl)cc2c1C1=Nc2ccc(Br)cc2/C1=N\OCC[NH+]1CCCC1.[Cl-]
InChIInChI=1S/C22H19BrCl2N4O2.ClH/c23-12-3-4-17-14(9-12)20(28-31-8-7-29-5-1-2-6-29)21(26-17)18-15-10-13(24)11-16(25)19(15)27-22(18)30;/h3-4,9-11,27,30H,1-2,5-8H2;1H/b28-20+;
InChIKeyOXUOHYSWENRWOB-UTGUOAKPSA-N
XLogP1.48
TPSA74.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.69
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-5-bromo-3-(2-pyrrolidin-1-ium-1-ylethoxyimino)indol-2-yl]-5,7-dichloro-1H-indol-2-ol chloride?
The IUPAC name of 3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ium-1-ylethoxyimino)indol-2-yl]-5,7-dichloro-1H-indol-2-ol chloride (CID 135779818) is 3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ium-1-ylethoxyimino)indol-2-yl]-5,7-dichloro-1H-indol-2-ol chloride.
What is the SMILES notation for 3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ium-1-ylethoxyimino)indol-2-yl]-5,7-dichloro-1H-indol-2-ol chloride?
The canonical SMILES for 3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ium-1-ylethoxyimino)indol-2-yl]-5,7-dichloro-1H-indol-2-ol chloride is Oc1[nH]c2c(Cl)cc(Cl)cc2c1C1=Nc2ccc(Br)cc2/C1=N\OCC[NH+]1CCCC1.[Cl-].
What is the InChIKey of 3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ium-1-ylethoxyimino)indol-2-yl]-5,7-dichloro-1H-indol-2-ol chloride?
The InChIKey is OXUOHYSWENRWOB-UTGUOAKPSA-N. The full InChI is InChI=1S/C22H19BrCl2N4O2.ClH/c23-12-3-4-17-14(9-12)20(28-31-8-7-29-5-1-2-6-29)21(26-17)18-15-10-13(24)11-16(25)19(15)27-22(18)30;/h3-4,9-11,27,30H,1-2,5-8H2;1H/b28-20+;.
What are the key properties of 3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ium-1-ylethoxyimino)indol-2-yl]-5,7-dichloro-1H-indol-2-ol chloride?
3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ium-1-ylethoxyimino)indol-2-yl]-5,7-dichloro-1H-indol-2-ol chloride has a molecular weight of 558.69 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ium-1-ylethoxyimino)indol-2-yl]-5,7-dichloro-1H-indol-2-ol chloride is sourced from PubChem (CID 135779818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).