ethyl (2S)-2-[2-(4-nitrophenyl)-4,5,6,7-tetrahydroindol-1-yl]propanoate

C19H22N2O4 — CID 71605633

IUPACethyl (2S)-2-[2-(4-nitrophenyl)-4,5,6,7-tetrahydroindol-1-yl]propanoate
SMILESCCOC(=O)[C@H](C)n1c(-c2ccc([N+](=O)[O-])cc2)cc2c1CCCC2
InChIInChI=1S/C19H22N2O4/c1-3-25-19(22)13(2)20-17-7-5-4-6-15(17)12-18(20)14-8-10-16(11-9-14)21(23)24/h8-13H,3-7H2,1-2H3/t13-/m0/s1
InChIKeyJAXFNTVBJBQDOO-ZDUSSCGKSA-N
MW342.40 g/mol
LogP4.07
Rot. Bonds5

About ethyl (2S)-2-[2-(4-nitrophenyl)-4,5,6,7-tetrahydroindol-1-yl]propanoate

ethyl (2S)-2-[2-(4-nitrophenyl)-4,5,6,7-tetrahydroindol-1-yl]propanoate (PubChem CID 71605633) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is ethyl (2S)-2-[2-(4-nitrophenyl)-4,5,6,7-tetrahydroindol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[2-(4-nitrophenyl)-4,5,6,7-tetrahydroindol-1-yl]propanoate
PubChem CID71605633
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Nameethyl (2S)-2-[2-(4-nitrophenyl)-4,5,6,7-tetrahydroindol-1-yl]propanoate
SMILESCCOC(=O)[C@H](C)n1c(-c2ccc([N+](=O)[O-])cc2)cc2c1CCCC2
InChIInChI=1S/C19H22N2O4/c1-3-25-19(22)13(2)20-17-7-5-4-6-15(17)12-18(20)14-8-10-16(11-9-14)21(23)24/h8-13H,3-7H2,1-2H3/t13-/m0/s1
InChIKeyJAXFNTVBJBQDOO-ZDUSSCGKSA-N
XLogP4.07
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.07
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-(4-nitrophenyl)-4,5,6,7-tetrahydroindol-1-yl]propanoate?
The IUPAC name of ethyl (2S)-2-[2-(4-nitrophenyl)-4,5,6,7-tetrahydroindol-1-yl]propanoate (CID 71605633) is ethyl (2S)-2-[2-(4-nitrophenyl)-4,5,6,7-tetrahydroindol-1-yl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[2-(4-nitrophenyl)-4,5,6,7-tetrahydroindol-1-yl]propanoate?
The canonical SMILES for ethyl (2S)-2-[2-(4-nitrophenyl)-4,5,6,7-tetrahydroindol-1-yl]propanoate is CCOC(=O)[C@H](C)n1c(-c2ccc([N+](=O)[O-])cc2)cc2c1CCCC2.
What is the InChIKey of ethyl (2S)-2-[2-(4-nitrophenyl)-4,5,6,7-tetrahydroindol-1-yl]propanoate?
The InChIKey is JAXFNTVBJBQDOO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-3-25-19(22)13(2)20-17-7-5-4-6-15(17)12-18(20)14-8-10-16(11-9-14)21(23)24/h8-13H,3-7H2,1-2H3/t13-/m0/s1.
What are the key properties of ethyl (2S)-2-[2-(4-nitrophenyl)-4,5,6,7-tetrahydroindol-1-yl]propanoate?
ethyl (2S)-2-[2-(4-nitrophenyl)-4,5,6,7-tetrahydroindol-1-yl]propanoate has a molecular weight of 342.40 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[2-(4-nitrophenyl)-4,5,6,7-tetrahydroindol-1-yl]propanoate is sourced from PubChem (CID 71605633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).