1-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C20H22N2O4S — CID 122040989

IUPAC1-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1Cc1ccc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C20H22N2O4S/c23-20(24)18-11-14-3-1-2-4-17(14)21(18)12-16-9-10-19(27-16)13-5-7-15(8-6-13)22(25)26/h5-10,14,17-18H,1-4,11-12H2,(H,23,24)
InChIKeyRCJHILJVQYTISI-UHFFFAOYSA-N
MW386.47 g/mol
LogP4.54
Rot. Bonds5

About 1-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 122040989) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID122040989
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name1-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1Cc1ccc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C20H22N2O4S/c23-20(24)18-11-14-3-1-2-4-17(14)21(18)12-16-9-10-19(27-16)13-5-7-15(8-6-13)22(25)26/h5-10,14,17-18H,1-4,11-12H2,(H,23,24)
InChIKeyRCJHILJVQYTISI-UHFFFAOYSA-N
XLogP4.54
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 122041089
1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470950
1-[(4,5-dibromothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 102845157
1-[(4-chlorothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 79426908
(2S,3aR,7aS)-1-[(4-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124678275
1-[(4-hydroxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469346
N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]oxan-3-amine
CID 119124513
2-methyl-1-[4-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]piperidin-1-yl]propan-1-one
CID 119107964
1-[(4-ethylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471311
1-[(5-phenylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 122040447
methyl (2S,3aR,7aR)-1-[(5-chlorothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124740023
(2S,3aS,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124697538

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 122040989) is 1-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)C1CC2CCCCC2N1Cc1ccc(-c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 1-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is RCJHILJVQYTISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c23-20(24)18-11-14-3-1-2-4-17(14)21(18)12-16-9-10-19(27-16)13-5-7-15(8-6-13)22(25)26/h5-10,14,17-18H,1-4,11-12H2,(H,23,24).
What are the key properties of 1-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 386.47 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 122040989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).