(3S,8aS)-2-[(3-chloro-1H-indol-2-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

C17H20ClN3O — CID 137344874

IUPAC(3S,8aS)-2-[(3-chloro-1H-indol-2-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESC[C@H]1C(=O)N2CCC[C@H]2CN1Cc1[nH]c2ccccc2c1Cl
InChIInChI=1S/C17H20ClN3O/c1-11-17(22)21-8-4-5-12(21)9-20(11)10-15-16(18)13-6-2-3-7-14(13)19-15/h2-3,6-7,11-12,19H,4-5,8-10H2,1H3/t11-,12-/m0/s1
InChIKeyNXBFQBJBEFXGCE-RYUDHWBXSA-N
MW317.82 g/mol
LogP3.02
Rot. Bonds2

About (3S,8aS)-2-[(3-chloro-1H-indol-2-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

(3S,8aS)-2-[(3-chloro-1H-indol-2-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 137344874) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is (3S,8aS)-2-[(3-chloro-1H-indol-2-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name(3S,8aS)-2-[(3-chloro-1H-indol-2-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
PubChem CID137344874
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name(3S,8aS)-2-[(3-chloro-1H-indol-2-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESC[C@H]1C(=O)N2CCC[C@H]2CN1Cc1[nH]c2ccccc2c1Cl
InChIInChI=1S/C17H20ClN3O/c1-11-17(22)21-8-4-5-12(21)9-20(11)10-15-16(18)13-6-2-3-7-14(13)19-15/h2-3,6-7,11-12,19H,4-5,8-10H2,1H3/t11-,12-/m0/s1
InChIKeyNXBFQBJBEFXGCE-RYUDHWBXSA-N
XLogP3.02
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(3R,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoic acid
CID 137336203
(3R,8aS)-2-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137338664
(3R,8aR)-3-methyl-2-[(2,4,5-trifluorophenyl)methyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137335293
(3R,8aR)-2-[(5-cyclohexylthiophen-2-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137345710
(3S,8aS)-2-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137342357
(3S,8aS)-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137341385
3-[[(3S,8aS)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 137336127
3-chloro-2-(piperazin-1-ylmethyl)-1H-indole
CID 82511748
(3S,8aS)-3-methyl-2-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 139598624
(3R,8aR)-2-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137341638
(3R,8aS)-2-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 138383366
2-[(3R,8aS)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 137338814

Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-2-[(3-chloro-1H-indol-2-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of (3S,8aS)-2-[(3-chloro-1H-indol-2-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (CID 137344874) is (3S,8aS)-2-[(3-chloro-1H-indol-2-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.
What is the SMILES notation for (3S,8aS)-2-[(3-chloro-1H-indol-2-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for (3S,8aS)-2-[(3-chloro-1H-indol-2-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is C[C@H]1C(=O)N2CCC[C@H]2CN1Cc1[nH]c2ccccc2c1Cl.
What is the InChIKey of (3S,8aS)-2-[(3-chloro-1H-indol-2-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is NXBFQBJBEFXGCE-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H20ClN3O/c1-11-17(22)21-8-4-5-12(21)9-20(11)10-15-16(18)13-6-2-3-7-14(13)19-15/h2-3,6-7,11-12,19H,4-5,8-10H2,1H3/t11-,12-/m0/s1.
What are the key properties of (3S,8aS)-2-[(3-chloro-1H-indol-2-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
(3S,8aS)-2-[(3-chloro-1H-indol-2-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 317.82 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-2-[(3-chloro-1H-indol-2-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 137344874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).