13-bromo-5-methyl-5,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;4-(5-bromo-3-nitro-2-pyridinyl)-1-methylindole

C28H20Br2N6O2 — CID 158755344

IUPAC13-bromo-5-methyl-5,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;4-(5-bromo-3-nitro-2-pyridinyl)-1-methylindole
SMILESCn1ccc2c(-c3ncc(Br)cc3[N+](=O)[O-])cccc21.Cn1ccc2c3c(ccc21)[nH]c1cc(Br)cnc13
InChIInChI=1S/C14H10BrN3O2.C14H10BrN3/c1-17-6-5-10-11(3-2-4-12(10)17)14-13(18(19)20)7-9(15)8-16-14;1-18-5-4-9-12(18)3-2-10-13(9)14-11(17-10)6-8(15)7-16-14/h2-8H,1H3;2-7,17H,1H3
InChIKeyINZQWXVQFIERCV-UHFFFAOYSA-N
MW632.32 g/mol
LogP7.88
Rot. Bonds2

About 13-bromo-5-methyl-5,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;4-(5-bromo-3-nitro-2-pyridinyl)-1-methylindole

13-bromo-5-methyl-5,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;4-(5-bromo-3-nitro-2-pyridinyl)-1-methylindole (PubChem CID 158755344) has the molecular formula C28H20Br2N6O2 and a molecular weight of 632.32 g/mol. Its IUPAC name is 13-bromo-5-methyl-5,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;4-(5-bromo-3-nitro-2-pyridinyl)-1-methylindole.

Molecular Properties

Compound Name13-bromo-5-methyl-5,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;4-(5-bromo-3-nitro-2-pyridinyl)-1-methylindole
PubChem CID158755344
Molecular FormulaC28H20Br2N6O2
Molecular Weight632.32 g/mol
Exact Mass630.00
IUPAC Name13-bromo-5-methyl-5,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;4-(5-bromo-3-nitro-2-pyridinyl)-1-methylindole
SMILESCn1ccc2c(-c3ncc(Br)cc3[N+](=O)[O-])cccc21.Cn1ccc2c3c(ccc21)[nH]c1cc(Br)cnc13
InChIInChI=1S/C14H10BrN3O2.C14H10BrN3/c1-17-6-5-10-11(3-2-4-12(10)17)14-13(18(19)20)7-9(15)8-16-14;1-18-5-4-9-12(18)3-2-10-13(9)14-11(17-10)6-8(15)7-16-14/h2-8H,1H3;2-7,17H,1H3
InChIKeyINZQWXVQFIERCV-UHFFFAOYSA-N
XLogP7.88
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.32
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 13-bromo-5-methyl-5,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;4-(5-bromo-3-nitro-2-pyridinyl)-1-methylindole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 13-bromo-5-methyl-5,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;4-(5-bromo-3-nitro-2-pyridinyl)-1-methylindole?
The IUPAC name of 13-bromo-5-methyl-5,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;4-(5-bromo-3-nitro-2-pyridinyl)-1-methylindole (CID 158755344) is 13-bromo-5-methyl-5,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;4-(5-bromo-3-nitro-2-pyridinyl)-1-methylindole.
What is the SMILES notation for 13-bromo-5-methyl-5,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;4-(5-bromo-3-nitro-2-pyridinyl)-1-methylindole?
The canonical SMILES for 13-bromo-5-methyl-5,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;4-(5-bromo-3-nitro-2-pyridinyl)-1-methylindole is Cn1ccc2c(-c3ncc(Br)cc3[N+](=O)[O-])cccc21.Cn1ccc2c3c(ccc21)[nH]c1cc(Br)cnc13.
What is the InChIKey of 13-bromo-5-methyl-5,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;4-(5-bromo-3-nitro-2-pyridinyl)-1-methylindole?
The InChIKey is INZQWXVQFIERCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O2.C14H10BrN3/c1-17-6-5-10-11(3-2-4-12(10)17)14-13(18(19)20)7-9(15)8-16-14;1-18-5-4-9-12(18)3-2-10-13(9)14-11(17-10)6-8(15)7-16-14/h2-8H,1H3;2-7,17H,1H3.
What are the key properties of 13-bromo-5-methyl-5,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;4-(5-bromo-3-nitro-2-pyridinyl)-1-methylindole?
13-bromo-5-methyl-5,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;4-(5-bromo-3-nitro-2-pyridinyl)-1-methylindole has a molecular weight of 632.32 g/mol, XLogP of 7.88, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-bromo-5-methyl-5,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;4-(5-bromo-3-nitro-2-pyridinyl)-1-methylindole is sourced from PubChem (CID 158755344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).