(3aR,6aR)-5-(1-methylindole-3-carbonyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C20H25N3O3 — CID 133125068

IUPAC(3aR,6aR)-5-(1-methylindole-3-carbonyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCCN1C[C@@H]2CN(C(=O)c3cn(C)c4ccccc34)C[C@]2(C(=O)O)C1
InChIInChI=1S/C20H25N3O3/c1-3-8-22-9-14-10-23(13-20(14,12-22)19(25)26)18(24)16-11-21(2)17-7-5-4-6-15(16)17/h4-7,11,14H,3,8-10,12-13H2,1-2H3,(H,25,26)/t14-,20-/m1/s1
InChIKeyGRSYJDCWBLKWPK-JLTOFOAXSA-N
MW355.44 g/mol
LogP2.05
Rot. Bonds4

About (3aR,6aR)-5-(1-methylindole-3-carbonyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-(1-methylindole-3-carbonyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133125068) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (3aR,6aR)-5-(1-methylindole-3-carbonyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-(1-methylindole-3-carbonyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133125068
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(3aR,6aR)-5-(1-methylindole-3-carbonyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCCN1C[C@@H]2CN(C(=O)c3cn(C)c4ccccc34)C[C@]2(C(=O)O)C1
InChIInChI=1S/C20H25N3O3/c1-3-8-22-9-14-10-23(13-20(14,12-22)19(25)26)18(24)16-11-21(2)17-7-5-4-6-15(16)17/h4-7,11,14H,3,8-10,12-13H2,1-2H3,(H,25,26)/t14-,20-/m1/s1
InChIKeyGRSYJDCWBLKWPK-JLTOFOAXSA-N
XLogP2.05
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6aR)-5-(1-methylindole-3-carbonyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3,4-dihydroxypyrrolidin-1-yl)-(1-methylindol-3-yl)methanone
CID 106671237
azetidin-1-yl-(1-methylindol-3-yl)methanone
CID 17458441
(1-methylindol-3-yl)-pyrrolidin-1-ylmethanone
CID 4207786
1-[4-(1-methylindole-3-carbonyl)piperazin-1-yl]pentan-1-one
CID 110800667
[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindol-3-yl)methanone
CID 166081487
1-[4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110805536
[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-(1-methylindol-3-yl)methanone
CID 171512086
(3aS,6aS)-5-(2-methoxycarbonylbenzoyl)-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50970769
[4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808586
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylindol-3-yl)methanone
CID 9225632
(1-methylindol-3-yl)-[(3S,4S)-3-methyl-4-(methylamino)pyrrolidin-1-yl]methanone
CID 67619877
4-(1-methylindole-3-carbonyl)piperazine-1-carbaldehyde
CID 110762463

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(1-methylindole-3-carbonyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-(1-methylindole-3-carbonyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 133125068) is (3aR,6aR)-5-(1-methylindole-3-carbonyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-(1-methylindole-3-carbonyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-(1-methylindole-3-carbonyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCCN1C[C@@H]2CN(C(=O)c3cn(C)c4ccccc34)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-5-(1-methylindole-3-carbonyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is GRSYJDCWBLKWPK-JLTOFOAXSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-3-8-22-9-14-10-23(13-20(14,12-22)19(25)26)18(24)16-11-21(2)17-7-5-4-6-15(16)17/h4-7,11,14H,3,8-10,12-13H2,1-2H3,(H,25,26)/t14-,20-/m1/s1.
What are the key properties of (3aR,6aR)-5-(1-methylindole-3-carbonyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-(1-methylindole-3-carbonyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 355.44 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(1-methylindole-3-carbonyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133125068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).