7-(2,3,3a,4-tetrahydroindol-1-yl)-12-bromo-5,6,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene

C17H14BrN5 — CID 151342074

IUPAC7-(2,3,3a,4-tetrahydroindol-1-yl)-12-bromo-5,6,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene
SMILESBrc1cnc2nc(N3CCC4CC=CC=C43)n3nccc3c2c1
InChIInChI=1S/C17H14BrN5/c18-12-9-13-15-5-7-20-23(15)17(21-16(13)19-10-12)22-8-6-11-3-1-2-4-14(11)22/h1-2,4-5,7,9-11H,3,6,8H2
InChIKeyOKRSNYJAAXHLMU-UHFFFAOYSA-N
MW368.24 g/mol
LogP3.71
Rot. Bonds1

About 7-(2,3,3a,4-tetrahydroindol-1-yl)-12-bromo-5,6,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene

7-(2,3,3a,4-tetrahydroindol-1-yl)-12-bromo-5,6,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene (PubChem CID 151342074) has the molecular formula C17H14BrN5 and a molecular weight of 368.24 g/mol. Its IUPAC name is 7-(2,3,3a,4-tetrahydroindol-1-yl)-12-bromo-5,6,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene.

Molecular Properties

Compound Name7-(2,3,3a,4-tetrahydroindol-1-yl)-12-bromo-5,6,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene
PubChem CID151342074
Molecular FormulaC17H14BrN5
Molecular Weight368.24 g/mol
Exact Mass367.04
IUPAC Name7-(2,3,3a,4-tetrahydroindol-1-yl)-12-bromo-5,6,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene
SMILESBrc1cnc2nc(N3CCC4CC=CC=C43)n3nccc3c2c1
InChIInChI=1S/C17H14BrN5/c18-12-9-13-15-5-7-20-23(15)17(21-16(13)19-10-12)22-8-6-11-3-1-2-4-14(11)22/h1-2,4-5,7,9-11H,3,6,8H2
InChIKeyOKRSNYJAAXHLMU-UHFFFAOYSA-N
XLogP3.71
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.24
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-(2,3,3a,4-tetrahydroindol-1-yl)-12-bromo-5,6,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2,3,3a,4-tetrahydroindol-1-yl)-12-bromo-5,6,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene?
The IUPAC name of 7-(2,3,3a,4-tetrahydroindol-1-yl)-12-bromo-5,6,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene (CID 151342074) is 7-(2,3,3a,4-tetrahydroindol-1-yl)-12-bromo-5,6,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene.
What is the SMILES notation for 7-(2,3,3a,4-tetrahydroindol-1-yl)-12-bromo-5,6,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene?
The canonical SMILES for 7-(2,3,3a,4-tetrahydroindol-1-yl)-12-bromo-5,6,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene is Brc1cnc2nc(N3CCC4CC=CC=C43)n3nccc3c2c1.
What is the InChIKey of 7-(2,3,3a,4-tetrahydroindol-1-yl)-12-bromo-5,6,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene?
The InChIKey is OKRSNYJAAXHLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN5/c18-12-9-13-15-5-7-20-23(15)17(21-16(13)19-10-12)22-8-6-11-3-1-2-4-14(11)22/h1-2,4-5,7,9-11H,3,6,8H2.
What are the key properties of 7-(2,3,3a,4-tetrahydroindol-1-yl)-12-bromo-5,6,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene?
7-(2,3,3a,4-tetrahydroindol-1-yl)-12-bromo-5,6,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene has a molecular weight of 368.24 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3,3a,4-tetrahydroindol-1-yl)-12-bromo-5,6,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene is sourced from PubChem (CID 151342074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).