(2S,3aS,7aR)-1-(1-methylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C15H20N2O3 — CID 124725897

IUPAC(2S,3aS,7aR)-1-(1-methylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCn1cccc1C(=O)N1[C@@H]2CCCC[C@H]2C[C@H]1C(=O)O
InChIInChI=1S/C15H20N2O3/c1-16-8-4-7-12(16)14(18)17-11-6-3-2-5-10(11)9-13(17)15(19)20/h4,7-8,10-11,13H,2-3,5-6,9H2,1H3,(H,19,20)/t10-,11+,13-/m0/s1
InChIKeyBNJCDHPNZWPMFX-LOWVWBTDSA-N
MW276.34 g/mol
LogP1.88
Rot. Bonds2

About (2S,3aS,7aR)-1-(1-methylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aS,7aR)-1-(1-methylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 124725897) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (2S,3aS,7aR)-1-(1-methylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aR)-1-(1-methylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID124725897
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(2S,3aS,7aR)-1-(1-methylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCn1cccc1C(=O)N1[C@@H]2CCCC[C@H]2C[C@H]1C(=O)O
InChIInChI=1S/C15H20N2O3/c1-16-8-4-7-12(16)14(18)17-11-6-3-2-5-10(11)9-13(17)15(19)20/h4,7-8,10-11,13H,2-3,5-6,9H2,1H3,(H,19,20)/t10-,11+,13-/m0/s1
InChIKeyBNJCDHPNZWPMFX-LOWVWBTDSA-N
XLogP1.88
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3aS,7aR)-1-(1,5-dimethylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124818029
1-(3-methylimidazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 103510397
(2S,3aR,7aS)-1-(2,5-dimethylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 98886755
(2R)-1-(1-methylpyrrole-2-carbonyl)piperidine-2-carboxylic acid
CID 28741403
1-(6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16791558
(2R,3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 11286855
(2S,3aR,7aS)-1-[4-[(S)-methylsulfinyl]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125150428
1-[2-(2-methylphenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119107507
1-(2,2-dimethylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16771274
(2S,3aR,7aR)-1-(2,3-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125130258
1-(2,4-dimethylbenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16778200
1-(3-hydroxypyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 60924383

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aR)-1-(1-methylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aR)-1-(1-methylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 124725897) is (2S,3aS,7aR)-1-(1-methylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aR)-1-(1-methylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aR)-1-(1-methylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is Cn1cccc1C(=O)N1[C@@H]2CCCC[C@H]2C[C@H]1C(=O)O.
What is the InChIKey of (2S,3aS,7aR)-1-(1-methylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is BNJCDHPNZWPMFX-LOWVWBTDSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-16-8-4-7-12(16)14(18)17-11-6-3-2-5-10(11)9-13(17)15(19)20/h4,7-8,10-11,13H,2-3,5-6,9H2,1H3,(H,19,20)/t10-,11+,13-/m0/s1.
What are the key properties of (2S,3aS,7aR)-1-(1-methylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aR)-1-(1-methylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aR)-1-(1-methylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 124725897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).