(3R)-3-(1H-indol-3-ylmethyl)-3H-1,4-benzodiazepine

C18H15N3 — CID 71352644

IUPAC(3R)-3-(1H-indol-3-ylmethyl)-3H-1,4-benzodiazepine
SMILESC1=Nc2ccccc2C=N[C@@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C18H15N3/c1-3-7-17-13(5-1)10-19-15(12-21-17)9-14-11-20-18-8-4-2-6-16(14)18/h1-8,10-12,15,20H,9H2/t15-/m1/s1
InChIKeyPRBGPHVSMYLABR-OAHLLOKOSA-N
MW273.34 g/mol
LogP3.91
Rot. Bonds2

About (3R)-3-(1H-indol-3-ylmethyl)-3H-1,4-benzodiazepine

(3R)-3-(1H-indol-3-ylmethyl)-3H-1,4-benzodiazepine (PubChem CID 71352644) has the molecular formula C18H15N3 and a molecular weight of 273.34 g/mol. Its IUPAC name is (3R)-3-(1H-indol-3-ylmethyl)-3H-1,4-benzodiazepine.

Molecular Properties

Compound Name(3R)-3-(1H-indol-3-ylmethyl)-3H-1,4-benzodiazepine
PubChem CID71352644
Molecular FormulaC18H15N3
Molecular Weight273.34 g/mol
Exact Mass273.13
IUPAC Name(3R)-3-(1H-indol-3-ylmethyl)-3H-1,4-benzodiazepine
SMILESC1=Nc2ccccc2C=N[C@@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C18H15N3/c1-3-7-17-13(5-1)10-19-15(12-21-17)9-14-11-20-18-8-4-2-6-16(14)18/h1-8,10-12,15,20H,9H2/t15-/m1/s1
InChIKeyPRBGPHVSMYLABR-OAHLLOKOSA-N
XLogP3.91
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
5-(1H-indol-3-ylmethyl)-4,5-dihydro-2H-1,2,4-triazin-3-one
CID 11528712
1H-indol-3-ylmethanamine;hydrochloride
CID 52986033
1H-indol-3-ylmethyl(dimethyl)azanium chloride
CID 45033090
3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-1H-indole
CID 57218334
3-[[(2S)-piperazin-2-yl]methyl]-1H-indole
CID 59208274
CID 135044640
CID 135044640
3-(piperazin-2-ylmethyl)-1H-indole;dihydrochloride
CID 140992063
6-hydroxy-2-(1H-indol-3-ylmethyl)-1-benzofuran-3-one
CID 141435735
1H-indol-3-ylmethylphosphane;hydrochloride
CID 173452856
(3R,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
CID 38350818
(3S)-3-(1H-indol-3-ylmethyl)piperazin-2-one;hydrochloride
CID 155822805

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1H-indol-3-ylmethyl)-3H-1,4-benzodiazepine?
The IUPAC name of (3R)-3-(1H-indol-3-ylmethyl)-3H-1,4-benzodiazepine (CID 71352644) is (3R)-3-(1H-indol-3-ylmethyl)-3H-1,4-benzodiazepine.
What is the SMILES notation for (3R)-3-(1H-indol-3-ylmethyl)-3H-1,4-benzodiazepine?
The canonical SMILES for (3R)-3-(1H-indol-3-ylmethyl)-3H-1,4-benzodiazepine is C1=Nc2ccccc2C=N[C@@H]1Cc1c[nH]c2ccccc12.
What is the InChIKey of (3R)-3-(1H-indol-3-ylmethyl)-3H-1,4-benzodiazepine?
The InChIKey is PRBGPHVSMYLABR-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H15N3/c1-3-7-17-13(5-1)10-19-15(12-21-17)9-14-11-20-18-8-4-2-6-16(14)18/h1-8,10-12,15,20H,9H2/t15-/m1/s1.
What are the key properties of (3R)-3-(1H-indol-3-ylmethyl)-3H-1,4-benzodiazepine?
(3R)-3-(1H-indol-3-ylmethyl)-3H-1,4-benzodiazepine has a molecular weight of 273.34 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1H-indol-3-ylmethyl)-3H-1,4-benzodiazepine is sourced from PubChem (CID 71352644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).