(3aS,7aR)-2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid

C20H24FN3O3 — CID 70720286

IUPAC(3aS,7aR)-2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCc1[nH]c2ccc(F)cc2c1CC(=O)N1C[C@@H]2CCN(C)C[C@]2(C(=O)O)C1
InChIInChI=1S/C20H24FN3O3/c1-12-15(16-7-14(21)3-4-17(16)22-12)8-18(25)24-9-13-5-6-23(2)10-20(13,11-24)19(26)27/h3-4,7,13,22H,5-6,8-11H2,1-2H3,(H,26,27)/t13-,20-/m0/s1
InChIKeyCBDOTRXILSDYRJ-RBZFPXEDSA-N
MW373.43 g/mol
LogP2.02
Rot. Bonds3

About (3aS,7aR)-2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid

(3aS,7aR)-2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (PubChem CID 70720286) has the molecular formula C20H24FN3O3 and a molecular weight of 373.43 g/mol. Its IUPAC name is (3aS,7aR)-2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aR)-2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
PubChem CID70720286
Molecular FormulaC20H24FN3O3
Molecular Weight373.43 g/mol
Exact Mass373.18
IUPAC Name(3aS,7aR)-2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCc1[nH]c2ccc(F)cc2c1CC(=O)N1C[C@@H]2CCN(C)C[C@]2(C(=O)O)C1
InChIInChI=1S/C20H24FN3O3/c1-12-15(16-7-14(21)3-4-17(16)22-12)8-18(25)24-9-13-5-6-23(2)10-20(13,11-24)19(26)27/h3-4,7,13,22H,5-6,8-11H2,1-2H3,(H,26,27)/t13-,20-/m0/s1
InChIKeyCBDOTRXILSDYRJ-RBZFPXEDSA-N
XLogP2.02
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The IUPAC name of (3aS,7aR)-2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (CID 70720286) is (3aS,7aR)-2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.
What is the SMILES notation for (3aS,7aR)-2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The canonical SMILES for (3aS,7aR)-2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is Cc1[nH]c2ccc(F)cc2c1CC(=O)N1C[C@@H]2CCN(C)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aR)-2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The InChIKey is CBDOTRXILSDYRJ-RBZFPXEDSA-N. The full InChI is InChI=1S/C20H24FN3O3/c1-12-15(16-7-14(21)3-4-17(16)22-12)8-18(25)24-9-13-5-6-23(2)10-20(13,11-24)19(26)27/h3-4,7,13,22H,5-6,8-11H2,1-2H3,(H,26,27)/t13-,20-/m0/s1.
What are the key properties of (3aS,7aR)-2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
(3aS,7aR)-2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid has a molecular weight of 373.43 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is sourced from PubChem (CID 70720286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).