2-methylidene-6-(1-methyl-3-propylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepine

C22H25N3 — CID 155073184

IUPAC2-methylidene-6-(1-methyl-3-propylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepine
SMILESC=C1CCNc2c(cccc2-c2c(CCC)c3ccccc3n2C)N1
InChIInChI=1S/C22H25N3/c1-4-8-17-16-9-5-6-12-20(16)25(3)22(17)18-10-7-11-19-21(18)23-14-13-15(2)24-19/h5-7,9-12,23-24H,2,4,8,13-14H2,1,3H3
InChIKeyQCFXXRKJJMUXJO-UHFFFAOYSA-N
MW331.46 g/mol
LogP5.54
Rot. Bonds3

About 2-methylidene-6-(1-methyl-3-propylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepine

2-methylidene-6-(1-methyl-3-propylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepine (PubChem CID 155073184) has the molecular formula C22H25N3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-methylidene-6-(1-methyl-3-propylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepine.

Molecular Properties

Compound Name2-methylidene-6-(1-methyl-3-propylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepine
PubChem CID155073184
Molecular FormulaC22H25N3
Molecular Weight331.46 g/mol
Exact Mass331.20
IUPAC Name2-methylidene-6-(1-methyl-3-propylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepine
SMILESC=C1CCNc2c(cccc2-c2c(CCC)c3ccccc3n2C)N1
InChIInChI=1S/C22H25N3/c1-4-8-17-16-9-5-6-12-20(16)25(3)22(17)18-10-7-11-19-21(18)23-14-13-15(2)24-19/h5-7,9-12,23-24H,2,4,8,13-14H2,1,3H3
InChIKeyQCFXXRKJJMUXJO-UHFFFAOYSA-N
XLogP5.54
TPSA28.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.46
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-6-(1-methyl-3-propylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepine?
The IUPAC name of 2-methylidene-6-(1-methyl-3-propylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepine (CID 155073184) is 2-methylidene-6-(1-methyl-3-propylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepine.
What is the SMILES notation for 2-methylidene-6-(1-methyl-3-propylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepine?
The canonical SMILES for 2-methylidene-6-(1-methyl-3-propylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepine is C=C1CCNc2c(cccc2-c2c(CCC)c3ccccc3n2C)N1.
What is the InChIKey of 2-methylidene-6-(1-methyl-3-propylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepine?
The InChIKey is QCFXXRKJJMUXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3/c1-4-8-17-16-9-5-6-12-20(16)25(3)22(17)18-10-7-11-19-21(18)23-14-13-15(2)24-19/h5-7,9-12,23-24H,2,4,8,13-14H2,1,3H3.
What are the key properties of 2-methylidene-6-(1-methyl-3-propylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepine?
2-methylidene-6-(1-methyl-3-propylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepine has a molecular weight of 331.46 g/mol, XLogP of 5.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-6-(1-methyl-3-propylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepine is sourced from PubChem (CID 155073184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).