1-[4-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]phenyl]pyrrolidin-2-one

C21H30N2O3 — CID 118784772

IUPAC1-[4-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]phenyl]pyrrolidin-2-one
SMILESCO[C@@H]1CC[C@@]2(OC)CCN(Cc3ccc(N4CCCC4=O)cc3)[C@H]2C1
InChIInChI=1S/C21H30N2O3/c1-25-18-9-10-21(26-2)11-13-22(19(21)14-18)15-16-5-7-17(8-6-16)23-12-3-4-20(23)24/h5-8,18-19H,3-4,9-15H2,1-2H3/t18-,19+,21-/m1/s1
InChIKeyAFEBOOPFPOBUTK-SVFBPWRDSA-N
MW358.48 g/mol
LogP2.97
Rot. Bonds5

About 1-[4-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]phenyl]pyrrolidin-2-one

1-[4-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]phenyl]pyrrolidin-2-one (PubChem CID 118784772) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 1-[4-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]phenyl]pyrrolidin-2-one
PubChem CID118784772
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name1-[4-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]phenyl]pyrrolidin-2-one
SMILESCO[C@@H]1CC[C@@]2(OC)CCN(Cc3ccc(N4CCCC4=O)cc3)[C@H]2C1
InChIInChI=1S/C21H30N2O3/c1-25-18-9-10-21(26-2)11-13-22(19(21)14-18)15-16-5-7-17(8-6-16)23-12-3-4-20(23)24/h5-8,18-19H,3-4,9-15H2,1-2H3/t18-,19+,21-/m1/s1
InChIKeyAFEBOOPFPOBUTK-SVFBPWRDSA-N
XLogP2.97
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]phenyl]pyrrolidin-2-one with MolForge

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Related Compounds

2-[[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 118787487
(3aR,6S,7aS)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 118764692
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
1-[4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]methyl]phenyl]pyrrolidin-2-one;dihydrochloride
CID 154904579
5-[[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N,N-dimethylfuran-2-carboxamide
CID 118779946
1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone
CID 118774997
(3aR,6R,7aS)-6-(cyclopropylmethoxy)-1-[(2,4-difluorophenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119066647
1-[4-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]phenyl]pyrrolidin-2-one
CID 72838464
4-methoxy-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidine-4-carboxamide
CID 119694528
1-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]pyrrolidin-2-one
CID 138546575
1-[4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)phenyl]pyrrolidin-2-one
CID 138546650
1-(4-methoxyphenyl)azepan-2-one
CID 66742326

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]phenyl]pyrrolidin-2-one (CID 118784772) is 1-[4-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]phenyl]pyrrolidin-2-one is CO[C@@H]1CC[C@@]2(OC)CCN(Cc3ccc(N4CCCC4=O)cc3)[C@H]2C1.
What is the InChIKey of 1-[4-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]phenyl]pyrrolidin-2-one?
The InChIKey is AFEBOOPFPOBUTK-SVFBPWRDSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-25-18-9-10-21(26-2)11-13-22(19(21)14-18)15-16-5-7-17(8-6-16)23-12-3-4-20(23)24/h5-8,18-19H,3-4,9-15H2,1-2H3/t18-,19+,21-/m1/s1.
What are the key properties of 1-[4-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]phenyl]pyrrolidin-2-one?
1-[4-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]phenyl]pyrrolidin-2-one has a molecular weight of 358.48 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 118784772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).