(1S,2R,3S,4R)-3-(2,3-dihydroindole-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C16H17NO4 — CID 177378827

IUPAC(1S,2R,3S,4R)-3-(2,3-dihydroindole-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)N2CCc3ccccc32)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C16H17NO4/c18-15(17-8-7-9-3-1-2-4-10(9)17)13-11-5-6-12(21-11)14(13)16(19)20/h1-4,11-14H,5-8H2,(H,19,20)/t11-,12+,13-,14+/m1/s1
InChIKeyWHQBABCGBNNLDR-RQJABVFESA-N
MW287.31 g/mol
LogP1.45
Rot. Bonds2

About (1S,2R,3S,4R)-3-(2,3-dihydroindole-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3S,4R)-3-(2,3-dihydroindole-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 177378827) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-(2,3-dihydroindole-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-(2,3-dihydroindole-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID177378827
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name(1S,2R,3S,4R)-3-(2,3-dihydroindole-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)N2CCc3ccccc32)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C16H17NO4/c18-15(17-8-7-9-3-1-2-4-10(9)17)13-11-5-6-12(21-11)14(13)16(19)20/h1-4,11-14H,5-8H2,(H,19,20)/t11-,12+,13-,14+/m1/s1
InChIKeyWHQBABCGBNNLDR-RQJABVFESA-N
XLogP1.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-3-(2,3-dihydroindole-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4R)-3-(2,3-dihydroindole-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 177378827) is (1S,2R,3S,4R)-3-(2,3-dihydroindole-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4R)-3-(2,3-dihydroindole-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4R)-3-(2,3-dihydroindole-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@@H]1[C@H](C(=O)N2CCc3ccccc32)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1S,2R,3S,4R)-3-(2,3-dihydroindole-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is WHQBABCGBNNLDR-RQJABVFESA-N. The full InChI is InChI=1S/C16H17NO4/c18-15(17-8-7-9-3-1-2-4-10(9)17)13-11-5-6-12(21-11)14(13)16(19)20/h1-4,11-14H,5-8H2,(H,19,20)/t11-,12+,13-,14+/m1/s1.
What are the key properties of (1S,2R,3S,4R)-3-(2,3-dihydroindole-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3S,4R)-3-(2,3-dihydroindole-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-3-(2,3-dihydroindole-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 177378827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).