2-(4-methoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole

C24H22N2O4 — CID 1144826

IUPAC2-(4-methoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole
SMILESCOc1ccc(-c2[nH]c3ccccc3c2[C@@H](C[N+](=O)[O-])c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H22N2O4/c1-29-18-11-7-16(8-12-18)21(15-26(27)28)23-20-5-3-4-6-22(20)25-24(23)17-9-13-19(30-2)14-10-17/h3-14,21,25H,15H2,1-2H3/t21-/m0/s1
InChIKeyXUQODCUAOKDYKC-NRFANRHFSA-N
MW402.45 g/mol
LogP5.26
Rot. Bonds7

About 2-(4-methoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole

2-(4-methoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole (PubChem CID 1144826) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole
PubChem CID1144826
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name2-(4-methoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole
SMILESCOc1ccc(-c2[nH]c3ccccc3c2[C@@H](C[N+](=O)[O-])c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H22N2O4/c1-29-18-11-7-16(8-12-18)21(15-26(27)28)23-20-5-3-4-6-22(20)25-24(23)17-9-13-19(30-2)14-10-17/h3-14,21,25H,15H2,1-2H3/t21-/m0/s1
InChIKeyXUQODCUAOKDYKC-NRFANRHFSA-N
XLogP5.26
TPSA77.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 5004056
2-(4-fluorophenyl)-3-(2-nitro-1-phenylethyl)-1H-indole
CID 71623048
3-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole
CID 3478948
3-[(1R)-1-(4-chlorophenyl)-2-nitroethyl]-2-phenyl-1H-indole
CID 7095446
3-[(1S)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole
CID 1226521
3-[2-nitro-1-(1H-pyrrol-2-yl)ethyl]-2-phenyl-1H-indole
CID 162649835
3-[2-nitro-1-[3-(trifluoromethyl)phenyl]ethyl]-2-phenyl-1H-indole
CID 162656098
3-[(1R)-2-nitro-1-pyridin-2-ylethyl]-2-phenyl-1H-indole
CID 71605070
2-(4-chlorophenyl)-3-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1H-indole
CID 1185471
2-(1-benzofuran-2-yl)-3-(2-nitro-1-phenylethyl)-1H-indole
CID 166633424
5-(2-hydroxyphenyl)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,2-dihydropyrazol-3-one
CID 992950
7-methoxy-1-[(1S)-2-nitro-1-phenylethyl]naphthalen-2-ol
CID 102319739

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole?
The IUPAC name of 2-(4-methoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole (CID 1144826) is 2-(4-methoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole?
The canonical SMILES for 2-(4-methoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole is COc1ccc(-c2[nH]c3ccccc3c2[C@@H](C[N+](=O)[O-])c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole?
The InChIKey is XUQODCUAOKDYKC-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-29-18-11-7-16(8-12-18)21(15-26(27)28)23-20-5-3-4-6-22(20)25-24(23)17-9-13-19(30-2)14-10-17/h3-14,21,25H,15H2,1-2H3/t21-/m0/s1.
What are the key properties of 2-(4-methoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole?
2-(4-methoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole has a molecular weight of 402.45 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole is sourced from PubChem (CID 1144826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).