methyl 2-[4-[(2R)-3-[tert-butyl-[(4-nitrophenyl)methyl]amino]-2-hydroxypropoxy]-1H-indol-3-yl]acetate

C25H31N3O6 — CID 1422957

IUPACmethyl 2-[4-[(2R)-3-[tert-butyl-[(4-nitrophenyl)methyl]amino]-2-hydroxypropoxy]-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c[nH]c2cccc(OC[C@H](O)CN(Cc3ccc([N+](=O)[O-])cc3)C(C)(C)C)c12
InChIInChI=1S/C25H31N3O6/c1-25(2,3)27(14-17-8-10-19(11-9-17)28(31)32)15-20(29)16-34-22-7-5-6-21-24(22)18(13-26-21)12-23(30)33-4/h5-11,13,20,26,29H,12,14-16H2,1-4H3/t20-/m1/s1
InChIKeyHEMKEGRAIBMAKZ-HXUWFJFHSA-N
MW469.54 g/mol
LogP3.83
Rot. Bonds10

About methyl 2-[4-[(2R)-3-[tert-butyl-[(4-nitrophenyl)methyl]amino]-2-hydroxypropoxy]-1H-indol-3-yl]acetate

methyl 2-[4-[(2R)-3-[tert-butyl-[(4-nitrophenyl)methyl]amino]-2-hydroxypropoxy]-1H-indol-3-yl]acetate (PubChem CID 1422957) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is methyl 2-[4-[(2R)-3-[tert-butyl-[(4-nitrophenyl)methyl]amino]-2-hydroxypropoxy]-1H-indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2R)-3-[tert-butyl-[(4-nitrophenyl)methyl]amino]-2-hydroxypropoxy]-1H-indol-3-yl]acetate
PubChem CID1422957
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Namemethyl 2-[4-[(2R)-3-[tert-butyl-[(4-nitrophenyl)methyl]amino]-2-hydroxypropoxy]-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c[nH]c2cccc(OC[C@H](O)CN(Cc3ccc([N+](=O)[O-])cc3)C(C)(C)C)c12
InChIInChI=1S/C25H31N3O6/c1-25(2,3)27(14-17-8-10-19(11-9-17)28(31)32)15-20(29)16-34-22-7-5-6-21-24(22)18(13-26-21)12-23(30)33-4/h5-11,13,20,26,29H,12,14-16H2,1-4H3/t20-/m1/s1
InChIKeyHEMKEGRAIBMAKZ-HXUWFJFHSA-N
XLogP3.83
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[4-[(2R)-3-[tert-butyl-[(4-nitrophenyl)methyl]amino]-2-hydroxypropoxy]-1H-indol-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[tert-butyl-[(4-chlorophenyl)methyl]amino]-3-[(3-methyl-1H-indol-4-yl)oxy]propan-2-ol
CID 23939630
1-[tert-butyl-[[4-(dimethylamino)phenyl]methyl]amino]-3-(1H-indol-4-yloxy)propan-2-ol
CID 162664102
[3-[[3-(2-amino-2-oxoethyl)-1H-indol-4-yl]oxy]-2-hydroxypropyl]-tert-butylazanium chloride
CID 44661820
tert-butyl-[(2R)-2-hydroxy-3-[[3-[2-oxo-2-(2-propan-2-ylidenehydrazinyl)ethyl]-1H-indol-4-yl]oxy]propyl]azanium
CID 7125287
CID 89114350
CID 89114350
methyl 4-[methyl-[(4-nitrophenyl)methyl]amino]butanoate
CID 62013648
1-[benzyl(tert-butyl)amino]-3-phenoxypropan-2-ol
CID 4994762
methyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
CID 78779969
(1-chloro-2-methyl-1-oxopropan-2-yl) 2-(4-nitrophenyl)acetate
CID 21489968
2-(4-ethoxy-1H-indol-3-yl)acetic acid
CID 45094545
(3-nitro-1H-indol-4-yl) 3,3-dimethylbutanoate
CID 90793163
N-[(2S)-3-(dimethylamino)-2-methylpropyl]-2-(4-ethoxy-1H-indol-3-yl)acetamide
CID 125143497

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2R)-3-[tert-butyl-[(4-nitrophenyl)methyl]amino]-2-hydroxypropoxy]-1H-indol-3-yl]acetate?
The IUPAC name of methyl 2-[4-[(2R)-3-[tert-butyl-[(4-nitrophenyl)methyl]amino]-2-hydroxypropoxy]-1H-indol-3-yl]acetate (CID 1422957) is methyl 2-[4-[(2R)-3-[tert-butyl-[(4-nitrophenyl)methyl]amino]-2-hydroxypropoxy]-1H-indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(2R)-3-[tert-butyl-[(4-nitrophenyl)methyl]amino]-2-hydroxypropoxy]-1H-indol-3-yl]acetate?
The canonical SMILES for methyl 2-[4-[(2R)-3-[tert-butyl-[(4-nitrophenyl)methyl]amino]-2-hydroxypropoxy]-1H-indol-3-yl]acetate is COC(=O)Cc1c[nH]c2cccc(OC[C@H](O)CN(Cc3ccc([N+](=O)[O-])cc3)C(C)(C)C)c12.
What is the InChIKey of methyl 2-[4-[(2R)-3-[tert-butyl-[(4-nitrophenyl)methyl]amino]-2-hydroxypropoxy]-1H-indol-3-yl]acetate?
The InChIKey is HEMKEGRAIBMAKZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H31N3O6/c1-25(2,3)27(14-17-8-10-19(11-9-17)28(31)32)15-20(29)16-34-22-7-5-6-21-24(22)18(13-26-21)12-23(30)33-4/h5-11,13,20,26,29H,12,14-16H2,1-4H3/t20-/m1/s1.
What are the key properties of methyl 2-[4-[(2R)-3-[tert-butyl-[(4-nitrophenyl)methyl]amino]-2-hydroxypropoxy]-1H-indol-3-yl]acetate?
methyl 2-[4-[(2R)-3-[tert-butyl-[(4-nitrophenyl)methyl]amino]-2-hydroxypropoxy]-1H-indol-3-yl]acetate has a molecular weight of 469.54 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2R)-3-[tert-butyl-[(4-nitrophenyl)methyl]amino]-2-hydroxypropoxy]-1H-indol-3-yl]acetate is sourced from PubChem (CID 1422957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).