3-[(1S)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole

C24H20N2O4 — CID 1226521

IUPAC3-[(1S)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole
SMILESCc1ccc(-c2[nH]c3ccccc3c2[C@@H](C[N+](=O)[O-])c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H20N2O4/c1-15-6-8-16(9-7-15)24-23(18-4-2-3-5-20(18)25-24)19(13-26(27)28)17-10-11-21-22(12-17)30-14-29-21/h2-12,19,25H,13-14H2,1H3/t19-/m0/s1
InChIKeyBFAVTZSNRXAKIK-IBGZPJMESA-N
MW400.43 g/mol
LogP5.28
Rot. Bonds5

About 3-[(1S)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole

3-[(1S)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole (PubChem CID 1226521) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is 3-[(1S)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole.

Molecular Properties

Compound Name3-[(1S)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole
PubChem CID1226521
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name3-[(1S)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole
SMILESCc1ccc(-c2[nH]c3ccccc3c2[C@@H](C[N+](=O)[O-])c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H20N2O4/c1-15-6-8-16(9-7-15)24-23(18-4-2-3-5-20(18)25-24)19(13-26(27)28)17-10-11-21-22(12-17)30-14-29-21/h2-12,19,25H,13-14H2,1H3/t19-/m0/s1
InChIKeyBFAVTZSNRXAKIK-IBGZPJMESA-N
XLogP5.28
TPSA77.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.43
LogP ≤ 55.28
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

3-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole
CID 3478948
2-(4-methoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 1144826
2-(4-fluorophenyl)-3-(2-nitro-1-phenylethyl)-1H-indole
CID 71623048
2-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 5004056
3-[2-nitro-1-[3-(trifluoromethyl)phenyl]ethyl]-2-phenyl-1H-indole
CID 162656098
5-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]pyrimidine-2,4,6-triamine
CID 155127183
2-(4-chlorophenyl)-3-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1H-indole
CID 1185471
3-[2-nitro-1-(1H-pyrrol-2-yl)ethyl]-2-phenyl-1H-indole
CID 162649835
2-(1-benzofuran-2-yl)-3-(2-nitro-1-phenylethyl)-1H-indole
CID 166633424
3-[1-[3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-nitroethyl]-2-phenyl-1H-indole
CID 172635083
(2R,3S)-3-(1,3-benzodioxol-5-yl)-2-methyl-4-nitrobutanal
CID 125475611
2-[2-nitro-1-(2-phenyl-1H-indol-3-yl)ethyl]-1,3-thiazole
CID 162658918

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole?
The IUPAC name of 3-[(1S)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole (CID 1226521) is 3-[(1S)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole.
What is the SMILES notation for 3-[(1S)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole?
The canonical SMILES for 3-[(1S)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole is Cc1ccc(-c2[nH]c3ccccc3c2[C@@H](C[N+](=O)[O-])c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 3-[(1S)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole?
The InChIKey is BFAVTZSNRXAKIK-IBGZPJMESA-N. The full InChI is InChI=1S/C24H20N2O4/c1-15-6-8-16(9-7-15)24-23(18-4-2-3-5-20(18)25-24)19(13-26(27)28)17-10-11-21-22(12-17)30-14-29-21/h2-12,19,25H,13-14H2,1H3/t19-/m0/s1.
What are the key properties of 3-[(1S)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole?
3-[(1S)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole has a molecular weight of 400.43 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole is sourced from PubChem (CID 1226521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).