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

C20H25N3O3 — CID 70749812

IUPAC(3aS,7aR)-2-[3-(1H-indol-3-yl)propanoyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCN1CC[C@H]2CN(C(=O)CCc3c[nH]c4ccccc34)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C20H25N3O3/c1-22-9-8-15-11-23(13-20(15,12-22)19(25)26)18(24)7-6-14-10-21-17-5-3-2-4-16(14)17/h2-5,10,15,21H,6-9,11-13H2,1H3,(H,25,26)/t15-,20-/m0/s1
InChIKeyXPQIWOVNXJCJPC-YWZLYKJASA-N
MW355.44 g/mol
LogP1.97
Rot. Bonds4

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

(3aS,7aR)-2-[3-(1H-indol-3-yl)propanoyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (PubChem CID 70749812) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (3aS,7aR)-2-[3-(1H-indol-3-yl)propanoyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aR)-2-[3-(1H-indol-3-yl)propanoyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
PubChem CID70749812
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(3aS,7aR)-2-[3-(1H-indol-3-yl)propanoyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCN1CC[C@H]2CN(C(=O)CCc3c[nH]c4ccccc34)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C20H25N3O3/c1-22-9-8-15-11-23(13-20(15,12-22)19(25)26)18(24)7-6-14-10-21-17-5-3-2-4-16(14)17/h2-5,10,15,21H,6-9,11-13H2,1H3,(H,25,26)/t15-,20-/m0/s1
InChIKeyXPQIWOVNXJCJPC-YWZLYKJASA-N
XLogP1.97
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

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(3aS,7aR)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[3-(1H-indol-3-yl)propanoyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The IUPAC name of (3aS,7aR)-2-[3-(1H-indol-3-yl)propanoyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (CID 70749812) is (3aS,7aR)-2-[3-(1H-indol-3-yl)propanoyl]-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-[3-(1H-indol-3-yl)propanoyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The canonical SMILES for (3aS,7aR)-2-[3-(1H-indol-3-yl)propanoyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is CN1CC[C@H]2CN(C(=O)CCc3c[nH]c4ccccc34)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aR)-2-[3-(1H-indol-3-yl)propanoyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The InChIKey is XPQIWOVNXJCJPC-YWZLYKJASA-N. The full InChI is InChI=1S/C20H25N3O3/c1-22-9-8-15-11-23(13-20(15,12-22)19(25)26)18(24)7-6-14-10-21-17-5-3-2-4-16(14)17/h2-5,10,15,21H,6-9,11-13H2,1H3,(H,25,26)/t15-,20-/m0/s1.
What are the key properties of (3aS,7aR)-2-[3-(1H-indol-3-yl)propanoyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
(3aS,7aR)-2-[3-(1H-indol-3-yl)propanoyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid has a molecular weight of 355.44 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[3-(1H-indol-3-yl)propanoyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is sourced from PubChem (CID 70749812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).