5-bromo-2,3-dihydro-1H-indol-7-ol;5-bromo-7-methoxy-2,3-dihydro-1H-indole;tribromoborane

C17H18BBr5N2O2 — CID 161446088

IUPAC5-bromo-2,3-dihydro-1H-indol-7-ol;5-bromo-7-methoxy-2,3-dihydro-1H-indole;tribromoborane
SMILESBrB(Br)Br.COc1cc(Br)cc2c1NCC2.Oc1cc(Br)cc2c1NCC2
InChIInChI=1S/C9H10BrNO.C8H8BrNO.BBr3/c1-12-8-5-7(10)4-6-2-3-11-9(6)8;9-6-3-5-1-2-10-8(5)7(11)4-6;2-1(3)4/h4-5,11H,2-3H2,1H3;3-4,10-11H,1-2H2;
InChIKeyVZXGKXZVPSJBHN-UHFFFAOYSA-N
MW692.67 g/mol
LogP6.70
Rot. Bonds1

About 5-bromo-2,3-dihydro-1H-indol-7-ol;5-bromo-7-methoxy-2,3-dihydro-1H-indole;tribromoborane

5-bromo-2,3-dihydro-1H-indol-7-ol;5-bromo-7-methoxy-2,3-dihydro-1H-indole;tribromoborane (PubChem CID 161446088) has the molecular formula C17H18BBr5N2O2 and a molecular weight of 692.67 g/mol. Its IUPAC name is 5-bromo-2,3-dihydro-1H-indol-7-ol;5-bromo-7-methoxy-2,3-dihydro-1H-indole;tribromoborane.

Molecular Properties

Compound Name5-bromo-2,3-dihydro-1H-indol-7-ol;5-bromo-7-methoxy-2,3-dihydro-1H-indole;tribromoborane
PubChem CID161446088
Molecular FormulaC17H18BBr5N2O2
Molecular Weight692.67 g/mol
Exact Mass687.74
IUPAC Name5-bromo-2,3-dihydro-1H-indol-7-ol;5-bromo-7-methoxy-2,3-dihydro-1H-indole;tribromoborane
SMILESBrB(Br)Br.COc1cc(Br)cc2c1NCC2.Oc1cc(Br)cc2c1NCC2
InChIInChI=1S/C9H10BrNO.C8H8BrNO.BBr3/c1-12-8-5-7(10)4-6-2-3-11-9(6)8;9-6-3-5-1-2-10-8(5)7(11)4-6;2-1(3)4/h4-5,11H,2-3H2,1H3;3-4,10-11H,1-2H2;
InChIKeyVZXGKXZVPSJBHN-UHFFFAOYSA-N
XLogP6.70
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.67
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2,3-dihydro-1H-indole-7-carbaldehyde
CID 82391549
2-amino-5-bromo-3-methoxyphenol
CID 131595418
(7-bromo-2,3-dihydro-1H-indol-5-yl) methanesulfonate
CID 14522156
2-[(2S)-azetidin-2-yl]-4-bromo-6-methoxyphenol
CID 130699449
5-bromo-3-methoxy-2-propan-2-ylphenol
CID 84704901
6-bromo-4-methoxy-1a,2,3,7b-tetrahydro-1H-cyclopropa[c]quinoline
CID 169499400
8-bromo-6-methoxy-1,2,3,4-tetrahydroquinoline;hydrochloride
CID 121231740
7,9-dimethoxy-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
CID 83820473
(5-bromo-2,3-dihydro-1H-indol-7-yl)methyl formate
CID 174607633
5-bromo-2-cyclobutyloxy-3-methoxyphenol
CID 84713521
N-acetyl-N-(5-bromo-2,3-dihydro-1H-indol-7-yl)-2-methylpropanamide
CID 112537467
7-bromo-5-methyl-2,3-dihydro-1H-indole
CID 16789330

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3-dihydro-1H-indol-7-ol;5-bromo-7-methoxy-2,3-dihydro-1H-indole;tribromoborane?
The IUPAC name of 5-bromo-2,3-dihydro-1H-indol-7-ol;5-bromo-7-methoxy-2,3-dihydro-1H-indole;tribromoborane (CID 161446088) is 5-bromo-2,3-dihydro-1H-indol-7-ol;5-bromo-7-methoxy-2,3-dihydro-1H-indole;tribromoborane.
What is the SMILES notation for 5-bromo-2,3-dihydro-1H-indol-7-ol;5-bromo-7-methoxy-2,3-dihydro-1H-indole;tribromoborane?
The canonical SMILES for 5-bromo-2,3-dihydro-1H-indol-7-ol;5-bromo-7-methoxy-2,3-dihydro-1H-indole;tribromoborane is BrB(Br)Br.COc1cc(Br)cc2c1NCC2.Oc1cc(Br)cc2c1NCC2.
What is the InChIKey of 5-bromo-2,3-dihydro-1H-indol-7-ol;5-bromo-7-methoxy-2,3-dihydro-1H-indole;tribromoborane?
The InChIKey is VZXGKXZVPSJBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO.C8H8BrNO.BBr3/c1-12-8-5-7(10)4-6-2-3-11-9(6)8;9-6-3-5-1-2-10-8(5)7(11)4-6;2-1(3)4/h4-5,11H,2-3H2,1H3;3-4,10-11H,1-2H2;.
What are the key properties of 5-bromo-2,3-dihydro-1H-indol-7-ol;5-bromo-7-methoxy-2,3-dihydro-1H-indole;tribromoborane?
5-bromo-2,3-dihydro-1H-indol-7-ol;5-bromo-7-methoxy-2,3-dihydro-1H-indole;tribromoborane has a molecular weight of 692.67 g/mol, XLogP of 6.70, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3-dihydro-1H-indol-7-ol;5-bromo-7-methoxy-2,3-dihydro-1H-indole;tribromoborane is sourced from PubChem (CID 161446088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).