3-[2-nitro-1-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole

C19H20N2O5 — CID 24764118

IUPAC3-[2-nitro-1-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole
SMILESCOc1cc(C(C[N+](=O)[O-])c2c[nH]c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C19H20N2O5/c1-24-17-8-12(9-18(25-2)19(17)26-3)15(11-21(22)23)14-10-20-16-7-5-4-6-13(14)16/h4-10,15,20H,11H2,1-3H3
InChIKeyMMCCLQKHDDEIHG-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.60
Rot. Bonds7

About 3-[2-nitro-1-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole

3-[2-nitro-1-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole (PubChem CID 24764118) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 3-[2-nitro-1-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole.

Molecular Properties

Compound Name3-[2-nitro-1-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole
PubChem CID24764118
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name3-[2-nitro-1-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole
SMILESCOc1cc(C(C[N+](=O)[O-])c2c[nH]c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C19H20N2O5/c1-24-17-8-12(9-18(25-2)19(17)26-3)15(11-21(22)23)14-10-20-16-7-5-4-6-13(14)16/h4-10,15,20H,11H2,1-3H3
InChIKeyMMCCLQKHDDEIHG-UHFFFAOYSA-N
XLogP3.60
TPSA86.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.60
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

3-(2-nitro-1-phenylethyl)-1H-indole
CID 2740778
5-methoxy-3-[(1R)-2-nitro-1-phenylethyl]-1H-indole
CID 93117865
5-methoxy-3-[(1S)-2-nitro-1-phenylethyl]-1H-indole
CID 93117864
5-methoxy-3-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 102154292
3-[(2S)-3-methyl-1-nitrobutan-2-yl]-1H-indole
CID 102028785
[(2S)-2-(1H-indol-3-yl)-2-(2-methoxyphenyl)ethyl]azanium
CID 7061229
3-[2-nitro-1-(2-prop-2-ynoxyphenyl)ethyl]-1H-indole
CID 72673465
1-ethyl-3-[1-(1H-indol-3-yl)-2-nitroethyl]indole
CID 15496000
1-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 92876039
3-[(2R)-1-nitrohexan-2-yl]-1H-indole
CID 134964800
2-[[2-(1H-indol-3-yl)-2-phenylethyl]amino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 55351244
N-[2-(1H-indol-3-yl)-2-phenylethyl]-3,4-dimethoxybenzenesulfonamide
CID 43001237

Frequently Asked Questions

What is the IUPAC name of 3-[2-nitro-1-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole?
The IUPAC name of 3-[2-nitro-1-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole (CID 24764118) is 3-[2-nitro-1-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole.
What is the SMILES notation for 3-[2-nitro-1-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole?
The canonical SMILES for 3-[2-nitro-1-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole is COc1cc(C(C[N+](=O)[O-])c2c[nH]c3ccccc23)cc(OC)c1OC.
What is the InChIKey of 3-[2-nitro-1-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole?
The InChIKey is MMCCLQKHDDEIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-24-17-8-12(9-18(25-2)19(17)26-3)15(11-21(22)23)14-10-20-16-7-5-4-6-13(14)16/h4-10,15,20H,11H2,1-3H3.
What are the key properties of 3-[2-nitro-1-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole?
3-[2-nitro-1-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole has a molecular weight of 356.38 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-nitro-1-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole is sourced from PubChem (CID 24764118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).