ethyl 2-nitro-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate

C25H22N2O5 — CID 54765598

IUPACethyl 2-nitro-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate
SMILESCCOC(=O)C(Cc1c[nH]c2ccc(-c3ccc(Oc4ccccc4)cc3)cc12)[N+](=O)[O-]
InChIInChI=1S/C25H22N2O5/c1-2-31-25(28)24(27(29)30)15-19-16-26-23-13-10-18(14-22(19)23)17-8-11-21(12-9-17)32-20-6-4-3-5-7-20/h3-14,16,24,26H,2,15H2,1H3
InChIKeyRIZNAANHLSDNKP-UHFFFAOYSA-N
MW430.46 g/mol
LogP5.38
Rot. Bonds8

About ethyl 2-nitro-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate

ethyl 2-nitro-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate (PubChem CID 54765598) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is ethyl 2-nitro-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-nitro-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate
PubChem CID54765598
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Nameethyl 2-nitro-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate
SMILESCCOC(=O)C(Cc1c[nH]c2ccc(-c3ccc(Oc4ccccc4)cc3)cc12)[N+](=O)[O-]
InChIInChI=1S/C25H22N2O5/c1-2-31-25(28)24(27(29)30)15-19-16-26-23-13-10-18(14-22(19)23)17-8-11-21(12-9-17)32-20-6-4-3-5-7-20/h3-14,16,24,26H,2,15H2,1H3
InChIKeyRIZNAANHLSDNKP-UHFFFAOYSA-N
XLogP5.38
TPSA94.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.46
LogP ≤ 55.38
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

N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan
CID 42627769
5-Methoxytryptophan zwitterion
CID 6921545
N-[(4-ethoxyphenyl)methyl]-2-(1H-indol-3-yl)-N-methylacetamide
CID 2450324
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2464912
3-(1H-indol-3-yl)-N-(2-phenoxyethyl)propanamide
CID 4879910
(3E)-5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-(hydroxyimino)-2,3-dihydro-1H-indol-2-one
CID 90848486
(3-nitrophenyl)methyl 3-(1H-indol-3-yl)propanoate
CID 4025289
L-Tryptophan benzyl ester
CID 7016092
(6R,9R,12S)-6-(1H-indol-3-ylmethyl)-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 11192254
2-(4-But-2-ynyloxy-benzenesulfonylamino)-3-[1-(4-methoxy-benzyl)-5-methyl-1H-indol-3-YL]-propionic acid
CID 11497618
2-(4-But-2-ynyloxy-benzenesulfonylamino)-3-(5-methyl-1H-indol-3-YL)-propionic acid
CID 11676244
(4-methoxyphenyl)methyl N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 44359025

Frequently Asked Questions

What is the IUPAC name of ethyl 2-nitro-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate?
The IUPAC name of ethyl 2-nitro-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate (CID 54765598) is ethyl 2-nitro-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate.
What is the SMILES notation for ethyl 2-nitro-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate?
The canonical SMILES for ethyl 2-nitro-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate is CCOC(=O)C(Cc1c[nH]c2ccc(-c3ccc(Oc4ccccc4)cc3)cc12)[N+](=O)[O-].
What is the InChIKey of ethyl 2-nitro-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate?
The InChIKey is RIZNAANHLSDNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-2-31-25(28)24(27(29)30)15-19-16-26-23-13-10-18(14-22(19)23)17-8-11-21(12-9-17)32-20-6-4-3-5-7-20/h3-14,16,24,26H,2,15H2,1H3.
What are the key properties of ethyl 2-nitro-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate?
ethyl 2-nitro-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate has a molecular weight of 430.46 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-nitro-3-[5-(4-phenoxyphenyl)-1H-indol-3-yl]propanoate is sourced from PubChem (CID 54765598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).