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

C17H16N2O3 — CID 135007248

IUPAC2-[(1S)-1-(2-methoxyphenyl)-2-nitroethyl]-1H-indole
SMILESCOc1ccccc1[C@@H](C[N+](=O)[O-])c1cc2ccccc2[nH]1
InChIInChI=1S/C17H16N2O3/c1-22-17-9-5-3-7-13(17)14(11-19(20)21)16-10-12-6-2-4-8-15(12)18-16/h2-10,14,18H,11H2,1H3/t14-/m1/s1
InChIKeyGRKNFCNZNATIMZ-CQSZACIVSA-N
MW296.33 g/mol
LogP3.59
Rot. Bonds5

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

2-[(1S)-1-(2-methoxyphenyl)-2-nitroethyl]-1H-indole (PubChem CID 135007248) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[(1S)-1-(2-methoxyphenyl)-2-nitroethyl]-1H-indole.

Molecular Properties

Compound Name2-[(1S)-1-(2-methoxyphenyl)-2-nitroethyl]-1H-indole
PubChem CID135007248
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name2-[(1S)-1-(2-methoxyphenyl)-2-nitroethyl]-1H-indole
SMILESCOc1ccccc1[C@@H](C[N+](=O)[O-])c1cc2ccccc2[nH]1
InChIInChI=1S/C17H16N2O3/c1-22-17-9-5-3-7-13(17)14(11-19(20)21)16-10-12-6-2-4-8-15(12)18-16/h2-10,14,18H,11H2,1H3/t14-/m1/s1
InChIKeyGRKNFCNZNATIMZ-CQSZACIVSA-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-[1-(3-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 102187271
5-methyl-2-[(1S)-2-nitro-1-phenylethyl]-1H-indole
CID 135007255
3-[2-nitro-1-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole
CID 24764118
4-hydroxy-3-[1-(2-methoxyphenyl)-2-nitroethyl]naphthalene-1,2-dione
CID 102395757
1H-indol-2-yl-(2-nitrophenyl)methanol
CID 71725879
methyl (3S)-3-(1H-indol-2-yl)-3-phenylpropanoate
CID 102574001
2-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 66625024
3-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole
CID 3478948
2-methoxy-6-(1-nitro-3-phenylpropan-2-yl)phenol
CID 71501349
2-(1H-indol-2-yl)propane-1,3-diamine
CID 46184304
2-(4-methoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 1144826
2-[1-(2-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid
CID 141237614

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(2-methoxyphenyl)-2-nitroethyl]-1H-indole?
The IUPAC name of 2-[(1S)-1-(2-methoxyphenyl)-2-nitroethyl]-1H-indole (CID 135007248) is 2-[(1S)-1-(2-methoxyphenyl)-2-nitroethyl]-1H-indole.
What is the SMILES notation for 2-[(1S)-1-(2-methoxyphenyl)-2-nitroethyl]-1H-indole?
The canonical SMILES for 2-[(1S)-1-(2-methoxyphenyl)-2-nitroethyl]-1H-indole is COc1ccccc1[C@@H](C[N+](=O)[O-])c1cc2ccccc2[nH]1.
What is the InChIKey of 2-[(1S)-1-(2-methoxyphenyl)-2-nitroethyl]-1H-indole?
The InChIKey is GRKNFCNZNATIMZ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-22-17-9-5-3-7-13(17)14(11-19(20)21)16-10-12-6-2-4-8-15(12)18-16/h2-10,14,18H,11H2,1H3/t14-/m1/s1.
What are the key properties of 2-[(1S)-1-(2-methoxyphenyl)-2-nitroethyl]-1H-indole?
2-[(1S)-1-(2-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-[(1S)-1-(2-methoxyphenyl)-2-nitroethyl]-1H-indole is sourced from PubChem (CID 135007248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).