1-[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C16H20N2O3S — CID 102559906

IUPAC1-[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1ncc(/C=C/C(=O)N2C(C(=O)O)CC3CCCCC32)s1
InChIInChI=1S/C16H20N2O3S/c1-10-17-9-12(22-10)6-7-15(19)18-13-5-3-2-4-11(13)8-14(18)16(20)21/h6-7,9,11,13-14H,2-5,8H2,1H3,(H,20,21)/b7-6+
InChIKeySWKJWBGZMPMNOI-VOTSOKGWSA-N
MW320.41 g/mol
LogP2.71
Rot. Bonds3

About 1-[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 102559906) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 1-[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID102559906
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name1-[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1ncc(/C=C/C(=O)N2C(C(=O)O)CC3CCCCC32)s1
InChIInChI=1S/C16H20N2O3S/c1-10-17-9-12(22-10)6-7-15(19)18-13-5-3-2-4-11(13)8-14(18)16(20)21/h6-7,9,11,13-14H,2-5,8H2,1H3,(H,20,21)/b7-6+
InChIKeySWKJWBGZMPMNOI-VOTSOKGWSA-N
XLogP2.71
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 102559906) is 1-[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is Cc1ncc(/C=C/C(=O)N2C(C(=O)O)CC3CCCCC32)s1.
What is the InChIKey of 1-[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is SWKJWBGZMPMNOI-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-10-17-9-12(22-10)6-7-15(19)18-13-5-3-2-4-11(13)8-14(18)16(20)21/h6-7,9,11,13-14H,2-5,8H2,1H3,(H,20,21)/b7-6+.
What are the key properties of 1-[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 320.41 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 102559906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).