(4Z)-10-bromo-4-[(2-methyl-1H-indol-3-yl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one

C18H11BrN4OS — CID 1001446

IUPAC(4Z)-10-bromo-4-[(2-methyl-1H-indol-3-yl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one
SMILESCc1[nH]c2ccccc2c1/C=c1\sc2nc3cc(Br)cnc3n2c1=O
InChIInChI=1S/C18H11BrN4OS/c1-9-12(11-4-2-3-5-13(11)21-9)7-15-17(24)23-16-14(22-18(23)25-15)6-10(19)8-20-16/h2-8,21H,1H3/b15-7-
InChIKeyFNNKAIOZYKTRRJ-CHHVJCJISA-N
MW411.28 g/mol
LogP3.40
Rot. Bonds1

About (4Z)-10-bromo-4-[(2-methyl-1H-indol-3-yl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one

(4Z)-10-bromo-4-[(2-methyl-1H-indol-3-yl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one (PubChem CID 1001446) has the molecular formula C18H11BrN4OS and a molecular weight of 411.28 g/mol. Its IUPAC name is (4Z)-10-bromo-4-[(2-methyl-1H-indol-3-yl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one.

Molecular Properties

Compound Name(4Z)-10-bromo-4-[(2-methyl-1H-indol-3-yl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one
PubChem CID1001446
Molecular FormulaC18H11BrN4OS
Molecular Weight411.28 g/mol
Exact Mass409.98
IUPAC Name(4Z)-10-bromo-4-[(2-methyl-1H-indol-3-yl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one
SMILESCc1[nH]c2ccccc2c1/C=c1\sc2nc3cc(Br)cnc3n2c1=O
InChIInChI=1S/C18H11BrN4OS/c1-9-12(11-4-2-3-5-13(11)21-9)7-15-17(24)23-16-14(22-18(23)25-15)6-10(19)8-20-16/h2-8,21H,1H3/b15-7-
InChIKeyFNNKAIOZYKTRRJ-CHHVJCJISA-N
XLogP3.40
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4Z)-10-bromo-4-[(2-methyl-1H-indol-3-yl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z)-10-bromo-4-[(2-methyl-1H-indol-3-yl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one?
The IUPAC name of (4Z)-10-bromo-4-[(2-methyl-1H-indol-3-yl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one (CID 1001446) is (4Z)-10-bromo-4-[(2-methyl-1H-indol-3-yl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one.
What is the SMILES notation for (4Z)-10-bromo-4-[(2-methyl-1H-indol-3-yl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one?
The canonical SMILES for (4Z)-10-bromo-4-[(2-methyl-1H-indol-3-yl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one is Cc1[nH]c2ccccc2c1/C=c1\sc2nc3cc(Br)cnc3n2c1=O.
What is the InChIKey of (4Z)-10-bromo-4-[(2-methyl-1H-indol-3-yl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one?
The InChIKey is FNNKAIOZYKTRRJ-CHHVJCJISA-N. The full InChI is InChI=1S/C18H11BrN4OS/c1-9-12(11-4-2-3-5-13(11)21-9)7-15-17(24)23-16-14(22-18(23)25-15)6-10(19)8-20-16/h2-8,21H,1H3/b15-7-.
What are the key properties of (4Z)-10-bromo-4-[(2-methyl-1H-indol-3-yl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one?
(4Z)-10-bromo-4-[(2-methyl-1H-indol-3-yl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one has a molecular weight of 411.28 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-10-bromo-4-[(2-methyl-1H-indol-3-yl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one is sourced from PubChem (CID 1001446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).