2-[1-(3-methoxyphenyl)-2-nitroethyl]-1H-indole

C17H16N2O3 — CID 102187271

IUPAC2-[1-(3-methoxyphenyl)-2-nitroethyl]-1H-indole
SMILESCOc1cccc(C(C[N+](=O)[O-])c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C17H16N2O3/c1-22-14-7-4-6-12(9-14)15(11-19(20)21)17-10-13-5-2-3-8-16(13)18-17/h2-10,15,18H,11H2,1H3
InChIKeyBKIGMYLEGPMKTL-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.59
Rot. Bonds5

About 2-[1-(3-methoxyphenyl)-2-nitroethyl]-1H-indole

2-[1-(3-methoxyphenyl)-2-nitroethyl]-1H-indole (PubChem CID 102187271) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[1-(3-methoxyphenyl)-2-nitroethyl]-1H-indole.

Molecular Properties

Compound Name2-[1-(3-methoxyphenyl)-2-nitroethyl]-1H-indole
PubChem CID102187271
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name2-[1-(3-methoxyphenyl)-2-nitroethyl]-1H-indole
SMILESCOc1cccc(C(C[N+](=O)[O-])c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C17H16N2O3/c1-22-14-7-4-6-12(9-14)15(11-19(20)21)17-10-13-5-2-3-8-16(13)18-17/h2-10,15,18H,11H2,1H3
InChIKeyBKIGMYLEGPMKTL-UHFFFAOYSA-N
XLogP3.59
TPSA68.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-[(1S)-1-(2-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 135007248
5-methyl-2-[(1S)-2-nitro-1-phenylethyl]-1H-indole
CID 135007255
1,2-dimethoxy-4-[(1S)-1-(3-methoxyphenyl)-2-nitroethyl]benzene
CID 57381128
3-[1-(3-methoxyphenyl)-2-nitroethyl]-1,2-dimethylindole
CID 102365187
1-[(2S,3S)-1,3-dinitrobutan-2-yl]-3-methoxybenzene
CID 177471411
4-methoxy-N-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]aniline
CID 94714158
methyl (3S)-3-(1H-indol-2-yl)-3-phenylpropanoate
CID 102574001
5-methoxy-3-[(1S)-2-nitro-1-phenylethyl]-1H-indole
CID 93117864
2-(4-methoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 1144826
7-methoxy-1-[(1S)-2-nitro-1-phenylethyl]naphthalen-2-ol
CID 102319739
N-(3-methoxyphenyl)-1H-indol-2-amine
CID 175140738
3-(6-methoxy-1H-indol-2-yl)-N-methyl-3-phenylpropan-1-amine
CID 58088610

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxyphenyl)-2-nitroethyl]-1H-indole?
The IUPAC name of 2-[1-(3-methoxyphenyl)-2-nitroethyl]-1H-indole (CID 102187271) is 2-[1-(3-methoxyphenyl)-2-nitroethyl]-1H-indole.
What is the SMILES notation for 2-[1-(3-methoxyphenyl)-2-nitroethyl]-1H-indole?
The canonical SMILES for 2-[1-(3-methoxyphenyl)-2-nitroethyl]-1H-indole is COc1cccc(C(C[N+](=O)[O-])c2cc3ccccc3[nH]2)c1.
What is the InChIKey of 2-[1-(3-methoxyphenyl)-2-nitroethyl]-1H-indole?
The InChIKey is BKIGMYLEGPMKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-22-14-7-4-6-12(9-14)15(11-19(20)21)17-10-13-5-2-3-8-16(13)18-17/h2-10,15,18H,11H2,1H3.
What are the key properties of 2-[1-(3-methoxyphenyl)-2-nitroethyl]-1H-indole?
2-[1-(3-methoxyphenyl)-2-nitroethyl]-1H-indole has a molecular weight of 296.33 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxyphenyl)-2-nitroethyl]-1H-indole is sourced from PubChem (CID 102187271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).