(3aS,7aR)-3a-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-indole-7a-carboxylic acid

C17H21NO5 — CID 16751864

IUPAC(3aS,7aR)-3a-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-indole-7a-carboxylic acid
SMILESCOc1ccc(CN2C(=O)C[C@@]3(O)CCCC[C@@]23C(=O)O)cc1
InChIInChI=1S/C17H21NO5/c1-23-13-6-4-12(5-7-13)11-18-14(19)10-16(22)8-2-3-9-17(16,18)15(20)21/h4-7,22H,2-3,8-11H2,1H3,(H,20,21)/t16-,17-/m0/s1
InChIKeyYQKATTPMURRRTD-IRXDYDNUSA-N
MW319.36 g/mol
LogP1.56
Rot. Bonds4

About (3aS,7aR)-3a-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-indole-7a-carboxylic acid

(3aS,7aR)-3a-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-indole-7a-carboxylic acid (PubChem CID 16751864) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is (3aS,7aR)-3a-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-indole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aR)-3a-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-indole-7a-carboxylic acid
PubChem CID16751864
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name(3aS,7aR)-3a-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-indole-7a-carboxylic acid
SMILESCOc1ccc(CN2C(=O)C[C@@]3(O)CCCC[C@@]23C(=O)O)cc1
InChIInChI=1S/C17H21NO5/c1-23-13-6-4-12(5-7-13)11-18-14(19)10-16(22)8-2-3-9-17(16,18)15(20)21/h4-7,22H,2-3,8-11H2,1H3,(H,20,21)/t16-,17-/m0/s1
InChIKeyYQKATTPMURRRTD-IRXDYDNUSA-N
XLogP1.56
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3a-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-indole-7a-carboxylic acid?
The IUPAC name of (3aS,7aR)-3a-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-indole-7a-carboxylic acid (CID 16751864) is (3aS,7aR)-3a-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-indole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aR)-3a-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-indole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aR)-3a-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-indole-7a-carboxylic acid is COc1ccc(CN2C(=O)C[C@@]3(O)CCCC[C@@]23C(=O)O)cc1.
What is the InChIKey of (3aS,7aR)-3a-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-indole-7a-carboxylic acid?
The InChIKey is YQKATTPMURRRTD-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H21NO5/c1-23-13-6-4-12(5-7-13)11-18-14(19)10-16(22)8-2-3-9-17(16,18)15(20)21/h4-7,22H,2-3,8-11H2,1H3,(H,20,21)/t16-,17-/m0/s1.
What are the key properties of (3aS,7aR)-3a-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-indole-7a-carboxylic acid?
(3aS,7aR)-3a-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-indole-7a-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3a-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-indole-7a-carboxylic acid is sourced from PubChem (CID 16751864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).