3-(2,3-dihydroindole-1-carbonyl)-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid

C22H27NO3 — CID 2909691

IUPAC3-(2,3-dihydroindole-1-carbonyl)-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid
SMILESCC1(C)CCCC2=C1CC(C(=O)O)C(C(=O)N1CCc3ccccc31)C2
InChIInChI=1S/C22H27NO3/c1-22(2)10-5-7-15-12-16(17(21(25)26)13-18(15)22)20(24)23-11-9-14-6-3-4-8-19(14)23/h3-4,6,8,16-17H,5,7,9-13H2,1-2H3,(H,25,26)
InChIKeyUSTKQPQMUYZSCJ-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.19
Rot. Bonds2

About 3-(2,3-dihydroindole-1-carbonyl)-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid

3-(2,3-dihydroindole-1-carbonyl)-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid (PubChem CID 2909691) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 3-(2,3-dihydroindole-1-carbonyl)-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,3-dihydroindole-1-carbonyl)-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid
PubChem CID2909691
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name3-(2,3-dihydroindole-1-carbonyl)-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid
SMILESCC1(C)CCCC2=C1CC(C(=O)O)C(C(=O)N1CCc3ccccc31)C2
InChIInChI=1S/C22H27NO3/c1-22(2)10-5-7-15-12-16(17(21(25)26)13-18(15)22)20(24)23-11-9-14-6-3-4-8-19(14)23/h3-4,6,8,16-17H,5,7,9-13H2,1-2H3,(H,25,26)
InChIKeyUSTKQPQMUYZSCJ-UHFFFAOYSA-N
XLogP4.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroindole-1-carbonyl)-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid?
The IUPAC name of 3-(2,3-dihydroindole-1-carbonyl)-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid (CID 2909691) is 3-(2,3-dihydroindole-1-carbonyl)-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid.
What is the SMILES notation for 3-(2,3-dihydroindole-1-carbonyl)-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid?
The canonical SMILES for 3-(2,3-dihydroindole-1-carbonyl)-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid is CC1(C)CCCC2=C1CC(C(=O)O)C(C(=O)N1CCc3ccccc31)C2.
What is the InChIKey of 3-(2,3-dihydroindole-1-carbonyl)-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid?
The InChIKey is USTKQPQMUYZSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-22(2)10-5-7-15-12-16(17(21(25)26)13-18(15)22)20(24)23-11-9-14-6-3-4-8-19(14)23/h3-4,6,8,16-17H,5,7,9-13H2,1-2H3,(H,25,26).
What are the key properties of 3-(2,3-dihydroindole-1-carbonyl)-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid?
3-(2,3-dihydroindole-1-carbonyl)-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid has a molecular weight of 353.46 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroindole-1-carbonyl)-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 2909691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).