3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol

C22H21BrN4O2 — CID 135779822

IUPAC3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
SMILESOc1[nH]c2ccccc2c1C1=Nc2ccc(Br)cc2/C1=N\OCCN1CCCC1
InChIInChI=1S/C22H21BrN4O2/c23-14-7-8-18-16(13-14)20(26-29-12-11-27-9-3-4-10-27)21(24-18)19-15-5-1-2-6-17(15)25-22(19)28/h1-2,5-8,13,25,28H,3-4,9-12H2/b26-20+
InChIKeyPOPHWRXZNOKPDX-LHLOQNFPSA-N
MW453.34 g/mol
LogP4.59
Rot. Bonds5

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

3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol (PubChem CID 135779822) has the molecular formula C22H21BrN4O2 and a molecular weight of 453.34 g/mol. Its IUPAC name is 3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol.

Molecular Properties

Compound Name3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
PubChem CID135779822
Molecular FormulaC22H21BrN4O2
Molecular Weight453.34 g/mol
Exact Mass452.08
IUPAC Name3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
SMILESOc1[nH]c2ccccc2c1C1=Nc2ccc(Br)cc2/C1=N\OCCN1CCCC1
InChIInChI=1S/C22H21BrN4O2/c23-14-7-8-18-16(13-14)20(26-29-12-11-27-9-3-4-10-27)21(24-18)19-15-5-1-2-6-17(15)25-22(19)28/h1-2,5-8,13,25,28H,3-4,9-12H2/b26-20+
InChIKeyPOPHWRXZNOKPDX-LHLOQNFPSA-N
XLogP4.59
TPSA73.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 54.59
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)-5-bromo-3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol?
The IUPAC name of 3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol (CID 135779822) is 3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol.
What is the SMILES notation for 3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol?
The canonical SMILES for 3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol is Oc1[nH]c2ccccc2c1C1=Nc2ccc(Br)cc2/C1=N\OCCN1CCCC1.
What is the InChIKey of 3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol?
The InChIKey is POPHWRXZNOKPDX-LHLOQNFPSA-N. The full InChI is InChI=1S/C22H21BrN4O2/c23-14-7-8-18-16(13-14)20(26-29-12-11-27-9-3-4-10-27)21(24-18)19-15-5-1-2-6-17(15)25-22(19)28/h1-2,5-8,13,25,28H,3-4,9-12H2/b26-20+.
What are the key properties of 3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol?
3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol has a molecular weight of 453.34 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-5-bromo-3-(2-pyrrolidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol is sourced from PubChem (CID 135779822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).