6-(7-bromo-1-methylindol-2-yl)-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine

C19H18BrN3 — CID 155073182

IUPAC6-(7-bromo-1-methylindol-2-yl)-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine
SMILESC=C1CCNc2c(cccc2-c2cc3cccc(Br)c3n2C)N1
InChIInChI=1S/C19H18BrN3/c1-12-9-10-21-18-14(6-4-8-16(18)22-12)17-11-13-5-3-7-15(20)19(13)23(17)2/h3-8,11,21-22H,1,9-10H2,2H3
InChIKeyQDRAKIWVQWKZIZ-UHFFFAOYSA-N
MW368.28 g/mol
LogP5.35
Rot. Bonds1

About 6-(7-bromo-1-methylindol-2-yl)-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine

6-(7-bromo-1-methylindol-2-yl)-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine (PubChem CID 155073182) has the molecular formula C19H18BrN3 and a molecular weight of 368.28 g/mol. Its IUPAC name is 6-(7-bromo-1-methylindol-2-yl)-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine.

Molecular Properties

Compound Name6-(7-bromo-1-methylindol-2-yl)-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine
PubChem CID155073182
Molecular FormulaC19H18BrN3
Molecular Weight368.28 g/mol
Exact Mass367.07
IUPAC Name6-(7-bromo-1-methylindol-2-yl)-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine
SMILESC=C1CCNc2c(cccc2-c2cc3cccc(Br)c3n2C)N1
InChIInChI=1S/C19H18BrN3/c1-12-9-10-21-18-14(6-4-8-16(18)22-12)17-11-13-5-3-7-15(20)19(13)23(17)2/h3-8,11,21-22H,1,9-10H2,2H3
InChIKeyQDRAKIWVQWKZIZ-UHFFFAOYSA-N
XLogP5.35
TPSA28.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.28
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(7-bromo-1-methylindol-2-yl)-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine?
The IUPAC name of 6-(7-bromo-1-methylindol-2-yl)-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine (CID 155073182) is 6-(7-bromo-1-methylindol-2-yl)-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine.
What is the SMILES notation for 6-(7-bromo-1-methylindol-2-yl)-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine?
The canonical SMILES for 6-(7-bromo-1-methylindol-2-yl)-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine is C=C1CCNc2c(cccc2-c2cc3cccc(Br)c3n2C)N1.
What is the InChIKey of 6-(7-bromo-1-methylindol-2-yl)-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine?
The InChIKey is QDRAKIWVQWKZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3/c1-12-9-10-21-18-14(6-4-8-16(18)22-12)17-11-13-5-3-7-15(20)19(13)23(17)2/h3-8,11,21-22H,1,9-10H2,2H3.
What are the key properties of 6-(7-bromo-1-methylindol-2-yl)-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine?
6-(7-bromo-1-methylindol-2-yl)-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine has a molecular weight of 368.28 g/mol, XLogP of 5.35, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-bromo-1-methylindol-2-yl)-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine is sourced from PubChem (CID 155073182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).