(3R)-1-[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]-2,3-dihydroindole-3-carboxylic acid

C18H15NO3S — CID 124609729

IUPAC(3R)-1-[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]-2,3-dihydroindole-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)[C@@H]2CSc3ccccc32)c2ccccc21
InChIInChI=1S/C18H15NO3S/c20-17(14-10-23-16-8-4-2-6-12(14)16)19-9-13(18(21)22)11-5-1-3-7-15(11)19/h1-8,13-14H,9-10H2,(H,21,22)/t13-,14+/m0/s1
InChIKeyFEMIJRHKULBJAS-UONOGXRCSA-N
MW325.39 g/mol
LogP3.09
Rot. Bonds2

About (3R)-1-[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]-2,3-dihydroindole-3-carboxylic acid

(3R)-1-[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]-2,3-dihydroindole-3-carboxylic acid (PubChem CID 124609729) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is (3R)-1-[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]-2,3-dihydroindole-3-carboxylic acid
PubChem CID124609729
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Name(3R)-1-[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]-2,3-dihydroindole-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)[C@@H]2CSc3ccccc32)c2ccccc21
InChIInChI=1S/C18H15NO3S/c20-17(14-10-23-16-8-4-2-6-12(14)16)19-9-13(18(21)22)11-5-1-3-7-15(11)19/h1-8,13-14H,9-10H2,(H,21,22)/t13-,14+/m0/s1
InChIKeyFEMIJRHKULBJAS-UONOGXRCSA-N
XLogP3.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dihydro-1-benzothiophene-3-carboxylic acid
CID 54594261
1-(bicyclo[3.1.0]hexane-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564509
1-(pyrrolidine-1-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 80565141
1-(piperidine-4-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 80565075
1-(2-cyclohexylcyclopropanecarbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691143
1-(1,1-dioxothiane-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691430
1-(piperidine-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 80565113
1-(3-aminocyclohexanecarbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564569
1-(2-phenylacetyl)-2,3-dihydroindole-3-carboxylic acid
CID 80563027
1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564111
2,3-dihydro-1-benzothiophen-3-yl-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 79213999
(3R)-1-[(1R)-cyclohex-3-ene-1-carbonyl]-2,3-dihydroindole-3-carboxylic acid
CID 124574096

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of (3R)-1-[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]-2,3-dihydroindole-3-carboxylic acid (CID 124609729) is (3R)-1-[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]-2,3-dihydroindole-3-carboxylic acid is O=C(O)[C@H]1CN(C(=O)[C@@H]2CSc3ccccc32)c2ccccc21.
What is the InChIKey of (3R)-1-[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is FEMIJRHKULBJAS-UONOGXRCSA-N. The full InChI is InChI=1S/C18H15NO3S/c20-17(14-10-23-16-8-4-2-6-12(14)16)19-9-13(18(21)22)11-5-1-3-7-15(11)19/h1-8,13-14H,9-10H2,(H,21,22)/t13-,14+/m0/s1.
What are the key properties of (3R)-1-[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]-2,3-dihydroindole-3-carboxylic acid?
(3R)-1-[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 325.39 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 124609729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).