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

C20H21N3 — CID 155073257

IUPAC6-(1-ethylindol-2-yl)-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine
SMILESC=C1CCNc2c(cccc2-c2cc3ccccc3n2CC)N1
InChIInChI=1S/C20H21N3/c1-3-23-18-10-5-4-7-15(18)13-19(23)16-8-6-9-17-20(16)21-12-11-14(2)22-17/h4-10,13,21-22H,2-3,11-12H2,1H3
InChIKeyMRSBOBSYQYGBHS-UHFFFAOYSA-N
MW303.41 g/mol
LogP5.07
Rot. Bonds2

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

6-(1-ethylindol-2-yl)-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine (PubChem CID 155073257) has the molecular formula C20H21N3 and a molecular weight of 303.41 g/mol. Its IUPAC name is 6-(1-ethylindol-2-yl)-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine.

Molecular Properties

Compound Name6-(1-ethylindol-2-yl)-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine
PubChem CID155073257
Molecular FormulaC20H21N3
Molecular Weight303.41 g/mol
Exact Mass303.17
IUPAC Name6-(1-ethylindol-2-yl)-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine
SMILESC=C1CCNc2c(cccc2-c2cc3ccccc3n2CC)N1
InChIInChI=1S/C20H21N3/c1-3-23-18-10-5-4-7-15(18)13-19(23)16-8-6-9-17-20(16)21-12-11-14(2)22-17/h4-10,13,21-22H,2-3,11-12H2,1H3
InChIKeyMRSBOBSYQYGBHS-UHFFFAOYSA-N
XLogP5.07
TPSA28.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.41
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(1-ethylindol-2-yl)-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine?
The IUPAC name of 6-(1-ethylindol-2-yl)-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine (CID 155073257) is 6-(1-ethylindol-2-yl)-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine.
What is the SMILES notation for 6-(1-ethylindol-2-yl)-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine?
The canonical SMILES for 6-(1-ethylindol-2-yl)-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine is C=C1CCNc2c(cccc2-c2cc3ccccc3n2CC)N1.
What is the InChIKey of 6-(1-ethylindol-2-yl)-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine?
The InChIKey is MRSBOBSYQYGBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3/c1-3-23-18-10-5-4-7-15(18)13-19(23)16-8-6-9-17-20(16)21-12-11-14(2)22-17/h4-10,13,21-22H,2-3,11-12H2,1H3.
What are the key properties of 6-(1-ethylindol-2-yl)-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine?
6-(1-ethylindol-2-yl)-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine has a molecular weight of 303.41 g/mol, XLogP of 5.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-ethylindol-2-yl)-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine is sourced from PubChem (CID 155073257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).