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

C21H22N2O5 — CID 44719135

IUPACethyl 2-methyl-2-nitro-3-(5-phenylmethoxy-1H-indol-3-yl)propanoate
SMILESCCOC(=O)C(C)(Cc1c[nH]c2ccc(OCc3ccccc3)cc12)[N+](=O)[O-]
InChIInChI=1S/C21H22N2O5/c1-3-27-20(24)21(2,23(25)26)12-16-13-22-19-10-9-17(11-18(16)19)28-14-15-7-5-4-6-8-15/h4-11,13,22H,3,12,14H2,1-2H3
InChIKeyDIDMLLUKTHAGSZ-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.89
Rot. Bonds8

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

ethyl 2-methyl-2-nitro-3-(5-phenylmethoxy-1H-indol-3-yl)propanoate (PubChem CID 44719135) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is ethyl 2-methyl-2-nitro-3-(5-phenylmethoxy-1H-indol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-nitro-3-(5-phenylmethoxy-1H-indol-3-yl)propanoate
PubChem CID44719135
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Nameethyl 2-methyl-2-nitro-3-(5-phenylmethoxy-1H-indol-3-yl)propanoate
SMILESCCOC(=O)C(C)(Cc1c[nH]c2ccc(OCc3ccccc3)cc12)[N+](=O)[O-]
InChIInChI=1S/C21H22N2O5/c1-3-27-20(24)21(2,23(25)26)12-16-13-22-19-10-9-17(11-18(16)19)28-14-15-7-5-4-6-8-15/h4-11,13,22H,3,12,14H2,1-2H3
InChIKeyDIDMLLUKTHAGSZ-UHFFFAOYSA-N
XLogP3.89
TPSA94.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.89
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-Methoxyindoleacetic acid
CID 18986
Abecarnil
CID 65914
Ethyl 4-(methoxymethyl)-6-(phenylmethoxy)-9H-pyrido(3,4-b)indole-3-carboxylate
CID 121926
5-Methoxytryptophan
CID 151018
5-(Benzyloxy)tryptamine
CID 89576
5-Benzyloxyindole
CID 14624
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-(Nonyloxy)tryptamine
CID 1797
5-Benzyloxy-3-(2-hydroxyethyl)indole
CID 744849
N-Butanoyl-5-methoxytryptamine
CID 6443706

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-nitro-3-(5-phenylmethoxy-1H-indol-3-yl)propanoate?
The IUPAC name of ethyl 2-methyl-2-nitro-3-(5-phenylmethoxy-1H-indol-3-yl)propanoate (CID 44719135) is ethyl 2-methyl-2-nitro-3-(5-phenylmethoxy-1H-indol-3-yl)propanoate.
What is the SMILES notation for ethyl 2-methyl-2-nitro-3-(5-phenylmethoxy-1H-indol-3-yl)propanoate?
The canonical SMILES for ethyl 2-methyl-2-nitro-3-(5-phenylmethoxy-1H-indol-3-yl)propanoate is CCOC(=O)C(C)(Cc1c[nH]c2ccc(OCc3ccccc3)cc12)[N+](=O)[O-].
What is the InChIKey of ethyl 2-methyl-2-nitro-3-(5-phenylmethoxy-1H-indol-3-yl)propanoate?
The InChIKey is DIDMLLUKTHAGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-3-27-20(24)21(2,23(25)26)12-16-13-22-19-10-9-17(11-18(16)19)28-14-15-7-5-4-6-8-15/h4-11,13,22H,3,12,14H2,1-2H3.
What are the key properties of ethyl 2-methyl-2-nitro-3-(5-phenylmethoxy-1H-indol-3-yl)propanoate?
ethyl 2-methyl-2-nitro-3-(5-phenylmethoxy-1H-indol-3-yl)propanoate has a molecular weight of 382.42 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-nitro-3-(5-phenylmethoxy-1H-indol-3-yl)propanoate is sourced from PubChem (CID 44719135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).