10-(1H-indol-4-yl)-1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1,5]benzodiazepine

C20H22N4 — CID 67458956

IUPAC10-(1H-indol-4-yl)-1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1,5]benzodiazepine
SMILESc1cc(-c2ccc3c(c2)N2CCNCC2CCN3)c2cc[nH]c2c1
InChIInChI=1S/C20H22N4/c1-2-16(17-7-9-22-18(17)3-1)14-4-5-19-20(12-14)24-11-10-21-13-15(24)6-8-23-19/h1-5,7,9,12,15,21-23H,6,8,10-11,13H2
InChIKeySONYFOSAKIPEEC-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.43
Rot. Bonds1

About 10-(1H-indol-4-yl)-1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1,5]benzodiazepine

10-(1H-indol-4-yl)-1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1,5]benzodiazepine (PubChem CID 67458956) has the molecular formula C20H22N4 and a molecular weight of 318.42 g/mol. Its IUPAC name is 10-(1H-indol-4-yl)-1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1,5]benzodiazepine.

Molecular Properties

Compound Name10-(1H-indol-4-yl)-1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1,5]benzodiazepine
PubChem CID67458956
Molecular FormulaC20H22N4
Molecular Weight318.42 g/mol
Exact Mass318.18
IUPAC Name10-(1H-indol-4-yl)-1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1,5]benzodiazepine
SMILESc1cc(-c2ccc3c(c2)N2CCNCC2CCN3)c2cc[nH]c2c1
InChIInChI=1S/C20H22N4/c1-2-16(17-7-9-22-18(17)3-1)14-4-5-19-20(12-14)24-11-10-21-13-15(24)6-8-23-19/h1-5,7,9,12,15,21-23H,6,8,10-11,13H2
InChIKeySONYFOSAKIPEEC-UHFFFAOYSA-N
XLogP3.43
TPSA43.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 10-(1H-indol-4-yl)-1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1,5]benzodiazepine with MolForge

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Related Compounds

(4aS)-10-chloro-1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1,5]benzodiazepine
CID 71268113
4-piperidin-3-yl-2,3-dihydro-1H-quinoxaline
CID 117030821
4-piperidin-4-yl-2,3-dihydro-1H-quinoxaline-6-carboxylic acid
CID 117030660
[3-(1H-indol-4-yl)phenyl]phosphane
CID 142467454
(4aS)-8-pyridin-3-yl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine
CID 53241125
7-(1H-indol-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine
CID 66936733
3-(2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepin-10-yl)phenol
CID 67458531
4-[3,5-bis(trifluoromethyl)phenyl]-1H-indole
CID 59107889
6-bromo-4-cyclohexyl-2,3-dihydro-1H-quinoxaline
CID 117006433
2-(6-oxo-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-9-yl)benzenesulfonamide
CID 154506875
N-[4-(1H-indol-4-yl)phenyl]-2-methyl-2-azabicyclo[11.3.2]octadecan-15-amine
CID 66787816
(4aS)-10-(4-methylphenyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine
CID 67250237

Frequently Asked Questions

What is the IUPAC name of 10-(1H-indol-4-yl)-1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1,5]benzodiazepine?
The IUPAC name of 10-(1H-indol-4-yl)-1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1,5]benzodiazepine (CID 67458956) is 10-(1H-indol-4-yl)-1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1,5]benzodiazepine.
What is the SMILES notation for 10-(1H-indol-4-yl)-1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1,5]benzodiazepine?
The canonical SMILES for 10-(1H-indol-4-yl)-1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1,5]benzodiazepine is c1cc(-c2ccc3c(c2)N2CCNCC2CCN3)c2cc[nH]c2c1.
What is the InChIKey of 10-(1H-indol-4-yl)-1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1,5]benzodiazepine?
The InChIKey is SONYFOSAKIPEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4/c1-2-16(17-7-9-22-18(17)3-1)14-4-5-19-20(12-14)24-11-10-21-13-15(24)6-8-23-19/h1-5,7,9,12,15,21-23H,6,8,10-11,13H2.
What are the key properties of 10-(1H-indol-4-yl)-1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1,5]benzodiazepine?
10-(1H-indol-4-yl)-1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1,5]benzodiazepine has a molecular weight of 318.42 g/mol, XLogP of 3.43, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1H-indol-4-yl)-1,2,3,4,4a,5,6,7-octahydropyrazino[1,2-a][1,5]benzodiazepine is sourced from PubChem (CID 67458956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).