(2S)-1-(oxolane-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid

C14H15NO4 — CID 61143791

IUPAC(2S)-1-(oxolane-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2N1C(=O)C1CCCO1
InChIInChI=1S/C14H15NO4/c16-13(12-6-3-7-19-12)15-10-5-2-1-4-9(10)8-11(15)14(17)18/h1-2,4-5,11-12H,3,6-8H2,(H,17,18)/t11-,12?/m0/s1
InChIKeyPETUQYOKEKXITA-PXYINDEMSA-N
MW261.28 g/mol
LogP1.21
Rot. Bonds2

About (2S)-1-(oxolane-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid

(2S)-1-(oxolane-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid (PubChem CID 61143791) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is (2S)-1-(oxolane-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(oxolane-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid
PubChem CID61143791
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name(2S)-1-(oxolane-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2N1C(=O)C1CCCO1
InChIInChI=1S/C14H15NO4/c16-13(12-6-3-7-19-12)15-10-5-2-1-4-9(10)8-11(15)14(17)18/h1-2,4-5,11-12H,3,6-8H2,(H,17,18)/t11-,12?/m0/s1
InChIKeyPETUQYOKEKXITA-PXYINDEMSA-N
XLogP1.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(oxane-3-carbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 62760682
2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104855601
(3R)-2-[(2S)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 30057206
1-[3-(oxolan-2-yl)propanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 43172331
[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95898230
1-acetyl-2,3-dihydroindole-2-carboxylic acid
CID 10058771
1-(oxane-2-carbonyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902245
(2S)-1-(morpholine-4-carbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 61187329
(2S)-1-(azepane-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 64563855
(3-amino-3,4-dihydro-2H-quinolin-1-yl)-[(2R)-oxolan-2-yl]methanone
CID 104856313
(2S)-1-(2-methylcyclopropanecarbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 61143649
1-[2-(oxolan-2-yl)ethyl]-2,3-dihydroindole-2-carboxylic acid
CID 80566587

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(oxolane-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-(oxolane-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid (CID 61143791) is (2S)-1-(oxolane-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(oxolane-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-(oxolane-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid is O=C(O)[C@@H]1Cc2ccccc2N1C(=O)C1CCCO1.
What is the InChIKey of (2S)-1-(oxolane-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is PETUQYOKEKXITA-PXYINDEMSA-N. The full InChI is InChI=1S/C14H15NO4/c16-13(12-6-3-7-19-12)15-10-5-2-1-4-9(10)8-11(15)14(17)18/h1-2,4-5,11-12H,3,6-8H2,(H,17,18)/t11-,12?/m0/s1.
What are the key properties of (2S)-1-(oxolane-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid?
(2S)-1-(oxolane-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(oxolane-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 61143791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).