(3aR,4R,8bR)-2-ethylsulfonyl-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;2,2,2-trifluoroacetic acid

C19H27F3N2O4S — CID 155855921

IUPAC(3aR,4R,8bR)-2-ethylsulfonyl-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1C[C@H]2[C@@H](C1)c1ccccc1[C@@H]2N(C)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O2S.C2HF3O2/c1-5-22(20,21)19-10-15-13-8-6-7-9-14(13)17(16(15)11-19)18(4)12(2)3;3-2(4,5)1(6)7/h6-9,12,15-17H,5,10-11H2,1-4H3;(H,6,7)/t15-,16-,17-;/m0./s1
InChIKeyJXNHKXJCVJOQRL-FRKSIBALSA-N
MW436.50 g/mol
LogP3.08
Rot. Bonds4

About (3aR,4R,8bR)-2-ethylsulfonyl-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;2,2,2-trifluoroacetic acid

(3aR,4R,8bR)-2-ethylsulfonyl-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 155855921) has the molecular formula C19H27F3N2O4S and a molecular weight of 436.50 g/mol. Its IUPAC name is (3aR,4R,8bR)-2-ethylsulfonyl-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,4R,8bR)-2-ethylsulfonyl-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;2,2,2-trifluoroacetic acid
PubChem CID155855921
Molecular FormulaC19H27F3N2O4S
Molecular Weight436.50 g/mol
Exact Mass436.16
IUPAC Name(3aR,4R,8bR)-2-ethylsulfonyl-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1C[C@H]2[C@@H](C1)c1ccccc1[C@@H]2N(C)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O2S.C2HF3O2/c1-5-22(20,21)19-10-15-13-8-6-7-9-14(13)17(16(15)11-19)18(4)12(2)3;3-2(4,5)1(6)7/h6-9,12,15-17H,5,10-11H2,1-4H3;(H,6,7)/t15-,16-,17-;/m0./s1
InChIKeyJXNHKXJCVJOQRL-FRKSIBALSA-N
XLogP3.08
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,4R,8bR)-2-ethylsulfonyl-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1'-Propylsulfonyl-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid
CID 118742619
(3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-N,N-dimethyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155825447
(3aR,4R,8bR)-N-methyl-2-methylsulfonyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;2,2,2-trifluoroacetic acid
CID 155828728
(3aR,4R,8bR)-2-(cyclopropylmethyl)-N,N-dimethyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155830122
4-[(3aR,4R,8bR)-2-cyclopropylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid
CID 155837867
2-[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
CID 155840048
4-[(3aR,4R,8bR)-2-ethylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid
CID 155841387
(3aR,4R,8bR)-2-[(4-fluorophenyl)methyl]-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155841472
(3aR,4R,8bR)-2-(cyclopropylmethyl)-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155845595
(3aR,4R,8bR)-N,N-dimethyl-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155845720
(3aR,4R,8bR)-2-cyclopropylsulfonyl-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;2,2,2-trifluoroacetic acid
CID 155846267
4-[(3aR,4R,8bR)-2-methylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;2,2,2-trifluoroacetic acid
CID 155847589

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,8bR)-2-ethylsulfonyl-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,4R,8bR)-2-ethylsulfonyl-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;2,2,2-trifluoroacetic acid (CID 155855921) is (3aR,4R,8bR)-2-ethylsulfonyl-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,4R,8bR)-2-ethylsulfonyl-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,4R,8bR)-2-ethylsulfonyl-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1C[C@H]2[C@@H](C1)c1ccccc1[C@@H]2N(C)C(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,4R,8bR)-2-ethylsulfonyl-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is JXNHKXJCVJOQRL-FRKSIBALSA-N. The full InChI is InChI=1S/C17H26N2O2S.C2HF3O2/c1-5-22(20,21)19-10-15-13-8-6-7-9-14(13)17(16(15)11-19)18(4)12(2)3;3-2(4,5)1(6)7/h6-9,12,15-17H,5,10-11H2,1-4H3;(H,6,7)/t15-,16-,17-;/m0./s1.
What are the key properties of (3aR,4R,8bR)-2-ethylsulfonyl-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;2,2,2-trifluoroacetic acid?
(3aR,4R,8bR)-2-ethylsulfonyl-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 436.50 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,8bR)-2-ethylsulfonyl-N-methyl-N-propan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155855921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).