3-[4-[(2,3-dimethyl-1H-indol-5-yl)methylcarbamoyl]oxolan-2-yl]propanoic acid

C19H24N2O4 — CID 154783519

IUPAC3-[4-[(2,3-dimethyl-1H-indol-5-yl)methylcarbamoyl]oxolan-2-yl]propanoic acid
SMILESCc1[nH]c2ccc(CNC(=O)C3COC(CCC(=O)O)C3)cc2c1C
InChIInChI=1S/C19H24N2O4/c1-11-12(2)21-17-5-3-13(7-16(11)17)9-20-19(24)14-8-15(25-10-14)4-6-18(22)23/h3,5,7,14-15,21H,4,6,8-10H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyLKRSHVPVIUEOSD-UHFFFAOYSA-N
MW344.41 g/mol
LogP2.67
Rot. Bonds6

About 3-[4-[(2,3-dimethyl-1H-indol-5-yl)methylcarbamoyl]oxolan-2-yl]propanoic acid

3-[4-[(2,3-dimethyl-1H-indol-5-yl)methylcarbamoyl]oxolan-2-yl]propanoic acid (PubChem CID 154783519) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is 3-[4-[(2,3-dimethyl-1H-indol-5-yl)methylcarbamoyl]oxolan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2,3-dimethyl-1H-indol-5-yl)methylcarbamoyl]oxolan-2-yl]propanoic acid
PubChem CID154783519
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name3-[4-[(2,3-dimethyl-1H-indol-5-yl)methylcarbamoyl]oxolan-2-yl]propanoic acid
SMILESCc1[nH]c2ccc(CNC(=O)C3COC(CCC(=O)O)C3)cc2c1C
InChIInChI=1S/C19H24N2O4/c1-11-12(2)21-17-5-3-13(7-16(11)17)9-20-19(24)14-8-15(25-10-14)4-6-18(22)23/h3,5,7,14-15,21H,4,6,8-10H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyLKRSHVPVIUEOSD-UHFFFAOYSA-N
XLogP2.67
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-amino-N-[(2,3-dimethyl-1H-indol-5-yl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120987588
N-[(2,3-dimethyl-1H-indol-5-yl)methyl]acetamide
CID 26390650
N-[(2,3-dimethyl-1H-indol-5-yl)methyl]morpholine-2-carboxamide;hydrochloride
CID 119754617
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(2,3-dimethyl-1H-indol-5-yl)methyl]acetamide
CID 119754604
(3R)-N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 95237254
N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 56744582
N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide
CID 48597038
N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanamide
CID 95092760
N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-thiomorpholin-3-ylacetamide
CID 119937973
N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(4-hydroxypiperidin-1-yl)acetamide
CID 26406442
3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propanoic acid
CID 29032978
2-(diethylamino)-N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-phenylacetamide
CID 56552524

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,3-dimethyl-1H-indol-5-yl)methylcarbamoyl]oxolan-2-yl]propanoic acid?
The IUPAC name of 3-[4-[(2,3-dimethyl-1H-indol-5-yl)methylcarbamoyl]oxolan-2-yl]propanoic acid (CID 154783519) is 3-[4-[(2,3-dimethyl-1H-indol-5-yl)methylcarbamoyl]oxolan-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(2,3-dimethyl-1H-indol-5-yl)methylcarbamoyl]oxolan-2-yl]propanoic acid?
The canonical SMILES for 3-[4-[(2,3-dimethyl-1H-indol-5-yl)methylcarbamoyl]oxolan-2-yl]propanoic acid is Cc1[nH]c2ccc(CNC(=O)C3COC(CCC(=O)O)C3)cc2c1C.
What is the InChIKey of 3-[4-[(2,3-dimethyl-1H-indol-5-yl)methylcarbamoyl]oxolan-2-yl]propanoic acid?
The InChIKey is LKRSHVPVIUEOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-11-12(2)21-17-5-3-13(7-16(11)17)9-20-19(24)14-8-15(25-10-14)4-6-18(22)23/h3,5,7,14-15,21H,4,6,8-10H2,1-2H3,(H,20,24)(H,22,23).
What are the key properties of 3-[4-[(2,3-dimethyl-1H-indol-5-yl)methylcarbamoyl]oxolan-2-yl]propanoic acid?
3-[4-[(2,3-dimethyl-1H-indol-5-yl)methylcarbamoyl]oxolan-2-yl]propanoic acid has a molecular weight of 344.41 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,3-dimethyl-1H-indol-5-yl)methylcarbamoyl]oxolan-2-yl]propanoic acid is sourced from PubChem (CID 154783519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).