(3S,8aR)-3-(2,3-dihydroindol-1-ylmethyl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine

C16H23N3 — CID 66972661

IUPAC(3S,8aR)-3-(2,3-dihydroindol-1-ylmethyl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine
SMILESc1ccc2c(c1)CCN2C[C@@H]1CN2CCC[C@@H]2CN1
InChIInChI=1S/C16H23N3/c1-2-6-16-13(4-1)7-9-19(16)12-14-11-18-8-3-5-15(18)10-17-14/h1-2,4,6,14-15,17H,3,5,7-12H2/t14-,15+/m0/s1
InChIKeyDWJGMJRXAVACEB-LSDHHAIUSA-N
MW257.38 g/mol
LogP1.49
Rot. Bonds2

About (3S,8aR)-3-(2,3-dihydroindol-1-ylmethyl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine

(3S,8aR)-3-(2,3-dihydroindol-1-ylmethyl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine (PubChem CID 66972661) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is (3S,8aR)-3-(2,3-dihydroindol-1-ylmethyl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(3S,8aR)-3-(2,3-dihydroindol-1-ylmethyl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine
PubChem CID66972661
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name(3S,8aR)-3-(2,3-dihydroindol-1-ylmethyl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine
SMILESc1ccc2c(c1)CCN2C[C@@H]1CN2CCC[C@@H]2CN1
InChIInChI=1S/C16H23N3/c1-2-6-16-13(4-1)7-9-19(16)12-14-11-18-8-3-5-15(18)10-17-14/h1-2,4,6,14-15,17H,3,5,7-12H2/t14-,15+/m0/s1
InChIKeyDWJGMJRXAVACEB-LSDHHAIUSA-N
XLogP1.49
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,8aR)-3-(2,3-dihydroindol-1-ylmethyl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine with MolForge

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Related Compounds

(8aS)-3-ethyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine
CID 166931143
3-(chloromethyl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine
CID 130774969
2-(2,3-dihydroindol-1-ylmethyl)cyclopentan-1-ol
CID 62609345
1-[(4-methylpyrrolidin-3-yl)methyl]-2,3-dihydroindole
CID 63714531
3-(3,4-dihydro-2H-quinolin-1-ylmethyl)thiomorpholine
CID 82917784
1-(cyclopentylmethyl)-3,4-dihydro-2H-quinoline
CID 82078705
2-(2,3-dihydroindol-1-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 43199722
[(1R,2S)-2-(2,3-dihydroindol-1-ylmethyl)cyclopropyl]methanamine
CID 99109815
1-(chloromethyl)-2,3-dihydroindole
CID 59108457
1-(2-piperidin-3-ylethyl)-2,3-dihydroindole;dihydrochloride
CID 53408240
1-(1-azabicyclo[2.2.2]octan-2-ylmethyl)-3,4-dihydro-2H-quinoline;hydrochloride
CID 3085415
N-[2-(2,3-dihydroindol-1-yl)ethyl]-N-methylcyclohexanamine
CID 54806175

Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-3-(2,3-dihydroindol-1-ylmethyl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine?
The IUPAC name of (3S,8aR)-3-(2,3-dihydroindol-1-ylmethyl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine (CID 66972661) is (3S,8aR)-3-(2,3-dihydroindol-1-ylmethyl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (3S,8aR)-3-(2,3-dihydroindol-1-ylmethyl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine?
The canonical SMILES for (3S,8aR)-3-(2,3-dihydroindol-1-ylmethyl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine is c1ccc2c(c1)CCN2C[C@@H]1CN2CCC[C@@H]2CN1.
What is the InChIKey of (3S,8aR)-3-(2,3-dihydroindol-1-ylmethyl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine?
The InChIKey is DWJGMJRXAVACEB-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H23N3/c1-2-6-16-13(4-1)7-9-19(16)12-14-11-18-8-3-5-15(18)10-17-14/h1-2,4,6,14-15,17H,3,5,7-12H2/t14-,15+/m0/s1.
What are the key properties of (3S,8aR)-3-(2,3-dihydroindol-1-ylmethyl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine?
(3S,8aR)-3-(2,3-dihydroindol-1-ylmethyl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine has a molecular weight of 257.38 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-3-(2,3-dihydroindol-1-ylmethyl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 66972661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).