ethyl (2S)-3-nitro-2-(5-phenylmethoxy-1H-indol-3-yl)propanoate

C20H20N2O5 — CID 155160271

IUPACethyl (2S)-3-nitro-2-(5-phenylmethoxy-1H-indol-3-yl)propanoate
SMILESCCOC(=O)[C@H](C[N+](=O)[O-])c1c[nH]c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C20H20N2O5/c1-2-26-20(23)18(12-22(24)25)17-11-21-19-9-8-15(10-16(17)19)27-13-14-6-4-3-5-7-14/h3-11,18,21H,2,12-13H2,1H3/t18-/m1/s1
InChIKeyRSRLKYCJZYSWAW-GOSISDBHSA-N
MW368.39 g/mol
LogP3.67
Rot. Bonds8

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

ethyl (2S)-3-nitro-2-(5-phenylmethoxy-1H-indol-3-yl)propanoate (PubChem CID 155160271) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is ethyl (2S)-3-nitro-2-(5-phenylmethoxy-1H-indol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-nitro-2-(5-phenylmethoxy-1H-indol-3-yl)propanoate
PubChem CID155160271
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Nameethyl (2S)-3-nitro-2-(5-phenylmethoxy-1H-indol-3-yl)propanoate
SMILESCCOC(=O)[C@H](C[N+](=O)[O-])c1c[nH]c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C20H20N2O5/c1-2-26-20(23)18(12-22(24)25)17-11-21-19-9-8-15(10-16(17)19)27-13-14-6-4-3-5-7-14/h3-11,18,21H,2,12-13H2,1H3/t18-/m1/s1
InChIKeyRSRLKYCJZYSWAW-GOSISDBHSA-N
XLogP3.67
TPSA94.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.67
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

ethyl 2-(5-phenylmethoxy-1H-indol-3-yl)acetate;nitromethane
CID 142512839
3-(2-nitropropyl)-5-phenylmethoxy-1H-indole
CID 14083171
diethyl 2-amino-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanedioate
CID 11502438
(3R)-1,3-diphenyl-3-(5-phenylmethoxy-1H-indol-3-yl)propan-1-one
CID 50901902
ethyl (E)-4-(5-phenylmethoxy-1H-indol-3-yl)but-2-enoate
CID 19372353
ethyl 2-(5-phenylmethoxy-1H-indol-3-yl)cyclopropane-1-carboxylate
CID 66819023
5-methoxy-3-[(1R)-2-nitro-1-phenylethyl]-1H-indole
CID 93117865
5-methoxy-3-[(1S)-2-nitro-1-phenylethyl]-1H-indole
CID 93117864
2-[2-(dimethylamino)ethylamino]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42650547
5-phenylmethoxy-3-(1-pyridin-4-ylethyl)-1H-indole
CID 90344559
3-(3-ethoxybutyl)-5-phenylmethoxy-1H-indole
CID 162433914
2-chloro-1-(5-phenylmethoxy-1H-indol-3-yl)ethanone
CID 10891912

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-nitro-2-(5-phenylmethoxy-1H-indol-3-yl)propanoate?
The IUPAC name of ethyl (2S)-3-nitro-2-(5-phenylmethoxy-1H-indol-3-yl)propanoate (CID 155160271) is ethyl (2S)-3-nitro-2-(5-phenylmethoxy-1H-indol-3-yl)propanoate.
What is the SMILES notation for ethyl (2S)-3-nitro-2-(5-phenylmethoxy-1H-indol-3-yl)propanoate?
The canonical SMILES for ethyl (2S)-3-nitro-2-(5-phenylmethoxy-1H-indol-3-yl)propanoate is CCOC(=O)[C@H](C[N+](=O)[O-])c1c[nH]c2ccc(OCc3ccccc3)cc12.
What is the InChIKey of ethyl (2S)-3-nitro-2-(5-phenylmethoxy-1H-indol-3-yl)propanoate?
The InChIKey is RSRLKYCJZYSWAW-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-2-26-20(23)18(12-22(24)25)17-11-21-19-9-8-15(10-16(17)19)27-13-14-6-4-3-5-7-14/h3-11,18,21H,2,12-13H2,1H3/t18-/m1/s1.
What are the key properties of ethyl (2S)-3-nitro-2-(5-phenylmethoxy-1H-indol-3-yl)propanoate?
ethyl (2S)-3-nitro-2-(5-phenylmethoxy-1H-indol-3-yl)propanoate has a molecular weight of 368.39 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-nitro-2-(5-phenylmethoxy-1H-indol-3-yl)propanoate is sourced from PubChem (CID 155160271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).