ethyl (2S,3R)-3-(4-methylphenyl)-2-nitro-3-(5-phenylmethoxy-1H-indol-3-yl)propanoate

C27H26N2O5 — CID 102084590

IUPACethyl (2S,3R)-3-(4-methylphenyl)-2-nitro-3-(5-phenylmethoxy-1H-indol-3-yl)propanoate
SMILESCCOC(=O)[C@H]([C@H](c1ccc(C)cc1)c1c[nH]c2ccc(OCc3ccccc3)cc12)[N+](=O)[O-]
InChIInChI=1S/C27H26N2O5/c1-3-33-27(30)26(29(31)32)25(20-11-9-18(2)10-12-20)23-16-28-24-14-13-21(15-22(23)24)34-17-19-7-5-4-6-8-19/h4-16,25-26,28H,3,17H2,1-2H3/t25-,26+/m1/s1
InChIKeyQHLPGYRDADDUGY-FTJBHMTQSA-N
MW458.51 g/mol
LogP5.40
Rot. Bonds9

About ethyl (2S,3R)-3-(4-methylphenyl)-2-nitro-3-(5-phenylmethoxy-1H-indol-3-yl)propanoate

ethyl (2S,3R)-3-(4-methylphenyl)-2-nitro-3-(5-phenylmethoxy-1H-indol-3-yl)propanoate (PubChem CID 102084590) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is ethyl (2S,3R)-3-(4-methylphenyl)-2-nitro-3-(5-phenylmethoxy-1H-indol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-(4-methylphenyl)-2-nitro-3-(5-phenylmethoxy-1H-indol-3-yl)propanoate
PubChem CID102084590
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Nameethyl (2S,3R)-3-(4-methylphenyl)-2-nitro-3-(5-phenylmethoxy-1H-indol-3-yl)propanoate
SMILESCCOC(=O)[C@H]([C@H](c1ccc(C)cc1)c1c[nH]c2ccc(OCc3ccccc3)cc12)[N+](=O)[O-]
InChIInChI=1S/C27H26N2O5/c1-3-33-27(30)26(29(31)32)25(20-11-9-18(2)10-12-20)23-16-28-24-14-13-21(15-22(23)24)34-17-19-7-5-4-6-8-19/h4-16,25-26,28H,3,17H2,1-2H3/t25-,26+/m1/s1
InChIKeyQHLPGYRDADDUGY-FTJBHMTQSA-N
XLogP5.40
TPSA94.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.40
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

5-Methoxytryptophan
CID 151018
5-(Benzyloxy)tryptamine
CID 89576
N,N-Dimethyl-5-(phenylmethoxy)-1H-indole-3-methanamine
CID 73814
N-Acetyl-5-benzyloxytryptamine
CID 563605
5-Acetoxy-N,N-dimethyltryptamine
CID 15480709
5-Benzyloxyindole-3-acetic acid
CID 96340
Methyl alpha-(aminomethyl)-5-methoxy-1H-indole-3-acetate
CID 71987
2-[(1S)-5-[3-(1H-indol-5-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24776387
2-[(1S)-5-{3-[(4-methyl-1H-indol-5-yl)oxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24776389
2-[(1S)-5-{3-[(4-propyl-1H-indol-5-yl)oxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24776390
3-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 181137
5-methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole succinate
CID 108028

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-(4-methylphenyl)-2-nitro-3-(5-phenylmethoxy-1H-indol-3-yl)propanoate?
The IUPAC name of ethyl (2S,3R)-3-(4-methylphenyl)-2-nitro-3-(5-phenylmethoxy-1H-indol-3-yl)propanoate (CID 102084590) is ethyl (2S,3R)-3-(4-methylphenyl)-2-nitro-3-(5-phenylmethoxy-1H-indol-3-yl)propanoate.
What is the SMILES notation for ethyl (2S,3R)-3-(4-methylphenyl)-2-nitro-3-(5-phenylmethoxy-1H-indol-3-yl)propanoate?
The canonical SMILES for ethyl (2S,3R)-3-(4-methylphenyl)-2-nitro-3-(5-phenylmethoxy-1H-indol-3-yl)propanoate is CCOC(=O)[C@H]([C@H](c1ccc(C)cc1)c1c[nH]c2ccc(OCc3ccccc3)cc12)[N+](=O)[O-].
What is the InChIKey of ethyl (2S,3R)-3-(4-methylphenyl)-2-nitro-3-(5-phenylmethoxy-1H-indol-3-yl)propanoate?
The InChIKey is QHLPGYRDADDUGY-FTJBHMTQSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-3-33-27(30)26(29(31)32)25(20-11-9-18(2)10-12-20)23-16-28-24-14-13-21(15-22(23)24)34-17-19-7-5-4-6-8-19/h4-16,25-26,28H,3,17H2,1-2H3/t25-,26+/m1/s1.
What are the key properties of ethyl (2S,3R)-3-(4-methylphenyl)-2-nitro-3-(5-phenylmethoxy-1H-indol-3-yl)propanoate?
ethyl (2S,3R)-3-(4-methylphenyl)-2-nitro-3-(5-phenylmethoxy-1H-indol-3-yl)propanoate has a molecular weight of 458.51 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-(4-methylphenyl)-2-nitro-3-(5-phenylmethoxy-1H-indol-3-yl)propanoate is sourced from PubChem (CID 102084590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).