diethyl-[(2S)-2-hydroxy-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propyl]azanium

C22H28N3O3+ — CID 2056684

IUPACdiethyl-[(2S)-2-hydroxy-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propyl]azanium
SMILESCC[NH+](CC)C[C@@H](O)Cn1c(C)c(-c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C22H27N3O3/c1-4-23(5-2)14-19(26)15-24-16(3)22(17-9-7-6-8-10-17)20-13-18(25(27)28)11-12-21(20)24/h6-13,19,26H,4-5,14-15H2,1-3H3/p+1/t19-/m1/s1
InChIKeyBOLSJMUPEQCJLH-LJQANCHMSA-O
MW382.48 g/mol
LogP2.81
Rot. Bonds8

About diethyl-[(2S)-2-hydroxy-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propyl]azanium

diethyl-[(2S)-2-hydroxy-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propyl]azanium (PubChem CID 2056684) has the molecular formula C22H28N3O3+ and a molecular weight of 382.48 g/mol. Its IUPAC name is diethyl-[(2S)-2-hydroxy-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propyl]azanium.

Molecular Properties

Compound Namediethyl-[(2S)-2-hydroxy-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propyl]azanium
PubChem CID2056684
Molecular FormulaC22H28N3O3+
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC Namediethyl-[(2S)-2-hydroxy-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propyl]azanium
SMILESCC[NH+](CC)C[C@@H](O)Cn1c(C)c(-c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C22H27N3O3/c1-4-23(5-2)14-19(26)15-24-16(3)22(17-9-7-6-8-10-17)20-13-18(25(27)28)11-12-21(20)24/h6-13,19,26H,4-5,14-15H2,1-3H3/p+1/t19-/m1/s1
InChIKeyBOLSJMUPEQCJLH-LJQANCHMSA-O
XLogP2.81
TPSA72.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 52.81
H-Bond Donors ≤ 52
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

(2R)-1-(diethylamino)-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propan-2-ol
CID 2056685
(2S)-1-(diethylamino)-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propan-2-ol
CID 2056683
1-ethyl-2-(methoxymethyl)-5-nitro-3-phenylindole
CID 787447
(1-methyl-5-nitro-3-phenylindol-2-yl)methanol
CID 752812
N-[(1-methyl-5-nitro-3-phenylindol-2-yl)methyl]ethanamine
CID 71148623
acetic acid;2-[2-methyl-3-(3-nitrophenyl)indol-1-yl]acetic acid
CID 70182591
9-benzyl-3,6-dinitrocarbazole
CID 5059102
2-butyl-1-methyl-5-nitro-3-phenylindole
CID 158637734
2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone
CID 23932157
(1-methyl-5-nitro-3-phenylindol-2-yl)methanamine;hydrochloride
CID 13071415
9-(carbazol-9-ylmethyl)-3-nitrocarbazole
CID 15716134
(2-methoxyphenyl)-(1-methyl-5-nitro-3-phenylindol-2-yl)methanol
CID 71148615

Frequently Asked Questions

What is the IUPAC name of diethyl-[(2S)-2-hydroxy-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propyl]azanium?
The IUPAC name of diethyl-[(2S)-2-hydroxy-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propyl]azanium (CID 2056684) is diethyl-[(2S)-2-hydroxy-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propyl]azanium.
What is the SMILES notation for diethyl-[(2S)-2-hydroxy-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propyl]azanium?
The canonical SMILES for diethyl-[(2S)-2-hydroxy-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propyl]azanium is CC[NH+](CC)C[C@@H](O)Cn1c(C)c(-c2ccccc2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of diethyl-[(2S)-2-hydroxy-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propyl]azanium?
The InChIKey is BOLSJMUPEQCJLH-LJQANCHMSA-O. The full InChI is InChI=1S/C22H27N3O3/c1-4-23(5-2)14-19(26)15-24-16(3)22(17-9-7-6-8-10-17)20-13-18(25(27)28)11-12-21(20)24/h6-13,19,26H,4-5,14-15H2,1-3H3/p+1/t19-/m1/s1.
What are the key properties of diethyl-[(2S)-2-hydroxy-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propyl]azanium?
diethyl-[(2S)-2-hydroxy-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propyl]azanium has a molecular weight of 382.48 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[(2S)-2-hydroxy-3-(2-methyl-5-nitro-3-phenylindol-1-yl)propyl]azanium is sourced from PubChem (CID 2056684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).