(1R,2S,4S,5R,6S,7S)-7-(2,3-dihydroindole-1-carbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid

C19H19NO3 — CID 98189242

IUPAC(1R,2S,4S,5R,6S,7S)-7-(2,3-dihydroindole-1-carbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H]2C=C[C@H]([C@H]3C[C@H]23)[C@@H]1C(=O)N1CCc2ccccc21
InChIInChI=1S/C19H19NO3/c21-18(20-8-7-10-3-1-2-4-15(10)20)16-11-5-6-12(14-9-13(11)14)17(16)19(22)23/h1-6,11-14,16-17H,7-9H2,(H,22,23)/t11-,12-,13-,14-,16+,17+/m1/s1
InChIKeySAUZXUNTWRNGJU-HGDXVPPDSA-N
MW309.37 g/mol
LogP2.34
Rot. Bonds2

About (1R,2S,4S,5R,6S,7S)-7-(2,3-dihydroindole-1-carbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid

(1R,2S,4S,5R,6S,7S)-7-(2,3-dihydroindole-1-carbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid (PubChem CID 98189242) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is (1R,2S,4S,5R,6S,7S)-7-(2,3-dihydroindole-1-carbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,4S,5R,6S,7S)-7-(2,3-dihydroindole-1-carbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
PubChem CID98189242
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name(1R,2S,4S,5R,6S,7S)-7-(2,3-dihydroindole-1-carbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H]2C=C[C@H]([C@H]3C[C@H]23)[C@@H]1C(=O)N1CCc2ccccc21
InChIInChI=1S/C19H19NO3/c21-18(20-8-7-10-3-1-2-4-15(10)20)16-11-5-6-12(14-9-13(11)14)17(16)19(22)23/h1-6,11-14,16-17H,7-9H2,(H,22,23)/t11-,12-,13-,14-,16+,17+/m1/s1
InChIKeySAUZXUNTWRNGJU-HGDXVPPDSA-N
XLogP2.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2R)-2-(2,3-dihydroindole-1-carbonyl)cyclopropane-1-carboxylic acid
CID 7101559
[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-(2,3-dihydroindol-1-yl)methanone
CID 124554087
(1R,2S,3S,4S)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40555350
(1S,2R,3S,4R)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100810787
(2R,5S)-5-(2,3-dihydroindole-1-carbonyl)oxolane-2-carboxylic acid
CID 102944186
cis-(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclopropane-1-carboxylate
CID 7101560
3-(3,4-dihydro-2H-quinoline-1-carbonyl)cyclobutane-1-carboxylic acid
CID 139695348
1-[3-(2,3-dihydroindole-1-carbonyl)azetidin-1-yl]ethanone
CID 90511233
2,3-dihydroindol-1-yl-(5-phenylpyrazolidin-3-yl)methanone
CID 52990007
cyclopropyl-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]methanone
CID 26290467
(1-cyclopropylsulfonylazetidin-3-yl)-(2,3-dihydroindol-1-yl)methanone
CID 90513387
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5R,6S,7S)-7-(2,3-dihydroindole-1-carbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The IUPAC name of (1R,2S,4S,5R,6S,7S)-7-(2,3-dihydroindole-1-carbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid (CID 98189242) is (1R,2S,4S,5R,6S,7S)-7-(2,3-dihydroindole-1-carbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid.
What is the SMILES notation for (1R,2S,4S,5R,6S,7S)-7-(2,3-dihydroindole-1-carbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The canonical SMILES for (1R,2S,4S,5R,6S,7S)-7-(2,3-dihydroindole-1-carbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid is O=C(O)[C@H]1[C@@H]2C=C[C@H]([C@H]3C[C@H]23)[C@@H]1C(=O)N1CCc2ccccc21.
What is the InChIKey of (1R,2S,4S,5R,6S,7S)-7-(2,3-dihydroindole-1-carbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The InChIKey is SAUZXUNTWRNGJU-HGDXVPPDSA-N. The full InChI is InChI=1S/C19H19NO3/c21-18(20-8-7-10-3-1-2-4-15(10)20)16-11-5-6-12(14-9-13(11)14)17(16)19(22)23/h1-6,11-14,16-17H,7-9H2,(H,22,23)/t11-,12-,13-,14-,16+,17+/m1/s1.
What are the key properties of (1R,2S,4S,5R,6S,7S)-7-(2,3-dihydroindole-1-carbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
(1R,2S,4S,5R,6S,7S)-7-(2,3-dihydroindole-1-carbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid has a molecular weight of 309.37 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5R,6S,7S)-7-(2,3-dihydroindole-1-carbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid is sourced from PubChem (CID 98189242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).