1-ethyl-3-[1-(1H-indol-3-yl)-2-nitroethyl]indole

C20H19N3O2 — CID 15496000

IUPAC1-ethyl-3-[1-(1H-indol-3-yl)-2-nitroethyl]indole
SMILESCCn1cc(C(C[N+](=O)[O-])c2c[nH]c3ccccc23)c2ccccc21
InChIInChI=1S/C20H19N3O2/c1-2-22-12-17(15-8-4-6-10-20(15)22)18(13-23(24)25)16-11-21-19-9-5-3-7-14(16)19/h3-12,18,21H,2,13H2,1H3
InChIKeyLJDPIDGKKKAXMK-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.55
Rot. Bonds5

About 1-ethyl-3-[1-(1H-indol-3-yl)-2-nitroethyl]indole

1-ethyl-3-[1-(1H-indol-3-yl)-2-nitroethyl]indole (PubChem CID 15496000) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-ethyl-3-[1-(1H-indol-3-yl)-2-nitroethyl]indole.

Molecular Properties

Compound Name1-ethyl-3-[1-(1H-indol-3-yl)-2-nitroethyl]indole
PubChem CID15496000
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name1-ethyl-3-[1-(1H-indol-3-yl)-2-nitroethyl]indole
SMILESCCn1cc(C(C[N+](=O)[O-])c2c[nH]c3ccccc23)c2ccccc21
InChIInChI=1S/C20H19N3O2/c1-2-22-12-17(15-8-4-6-10-20(15)22)18(13-23(24)25)16-11-21-19-9-5-3-7-14(16)19/h3-12,18,21H,2,13H2,1H3
InChIKeyLJDPIDGKKKAXMK-UHFFFAOYSA-N
XLogP4.55
TPSA63.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.55
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

3-(2-nitro-1-phenylethyl)-1H-indole
CID 2740778
3-[(2R)-1-nitrohexan-2-yl]-1H-indole
CID 134964800
3-[(2S)-3-methyl-1-nitrobutan-2-yl]-1H-indole
CID 102028785
3-[2-nitro-1-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole
CID 24764118
3-[2-nitro-1-(2-prop-2-ynoxyphenyl)ethyl]-1H-indole
CID 72673465
5-methoxy-3-[(1R)-2-nitro-1-phenylethyl]-1H-indole
CID 93117865
5-methoxy-3-[(1S)-2-nitro-1-phenylethyl]-1H-indole
CID 93117864
1-benzyl-3-[1H-indol-3-yl(phenyl)methyl]indole
CID 132990308
3-(1-cyclohexyl-2-nitroethyl)-1H-indole
CID 102184741
(2S)-2-(1-ethylindol-3-yl)butanedioic acid
CID 1096245
5-fluoro-3-[2-nitro-1-(2-nitrophenyl)ethyl]-1H-indole
CID 46901323
(1S)-1-(1-ethylindol-3-yl)-N-methylethanamine
CID 124705704

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(1H-indol-3-yl)-2-nitroethyl]indole?
The IUPAC name of 1-ethyl-3-[1-(1H-indol-3-yl)-2-nitroethyl]indole (CID 15496000) is 1-ethyl-3-[1-(1H-indol-3-yl)-2-nitroethyl]indole.
What is the SMILES notation for 1-ethyl-3-[1-(1H-indol-3-yl)-2-nitroethyl]indole?
The canonical SMILES for 1-ethyl-3-[1-(1H-indol-3-yl)-2-nitroethyl]indole is CCn1cc(C(C[N+](=O)[O-])c2c[nH]c3ccccc23)c2ccccc21.
What is the InChIKey of 1-ethyl-3-[1-(1H-indol-3-yl)-2-nitroethyl]indole?
The InChIKey is LJDPIDGKKKAXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-2-22-12-17(15-8-4-6-10-20(15)22)18(13-23(24)25)16-11-21-19-9-5-3-7-14(16)19/h3-12,18,21H,2,13H2,1H3.
What are the key properties of 1-ethyl-3-[1-(1H-indol-3-yl)-2-nitroethyl]indole?
1-ethyl-3-[1-(1H-indol-3-yl)-2-nitroethyl]indole has a molecular weight of 333.39 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(1H-indol-3-yl)-2-nitroethyl]indole is sourced from PubChem (CID 15496000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).