(4-tert-butyl-2,6-dinitrophenyl) 3-(1H-indol-3-yl)propanoate

C21H21N3O6 — CID 102068531

IUPAC(4-tert-butyl-2,6-dinitrophenyl) 3-(1H-indol-3-yl)propanoate
SMILESCC(C)(C)c1cc([N+](=O)[O-])c(OC(=O)CCc2c[nH]c3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C21H21N3O6/c1-21(2,3)14-10-17(23(26)27)20(18(11-14)24(28)29)30-19(25)9-8-13-12-22-16-7-5-4-6-15(13)16/h4-7,10-12,22H,8-9H2,1-3H3
InChIKeyJSHKJRQTOFKSIG-UHFFFAOYSA-N
MW411.41 g/mol
LogP4.82
Rot. Bonds6

About (4-tert-butyl-2,6-dinitrophenyl) 3-(1H-indol-3-yl)propanoate

(4-tert-butyl-2,6-dinitrophenyl) 3-(1H-indol-3-yl)propanoate (PubChem CID 102068531) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is (4-tert-butyl-2,6-dinitrophenyl) 3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name(4-tert-butyl-2,6-dinitrophenyl) 3-(1H-indol-3-yl)propanoate
PubChem CID102068531
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name(4-tert-butyl-2,6-dinitrophenyl) 3-(1H-indol-3-yl)propanoate
SMILESCC(C)(C)c1cc([N+](=O)[O-])c(OC(=O)CCc2c[nH]c3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C21H21N3O6/c1-21(2,3)14-10-17(23(26)27)20(18(11-14)24(28)29)30-19(25)9-8-13-12-22-16-7-5-4-6-15(13)16/h4-7,10-12,22H,8-9H2,1-3H3
InChIKeyJSHKJRQTOFKSIG-UHFFFAOYSA-N
XLogP4.82
TPSA128.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-nitrophenyl) 3-(1H-indol-3-yl)propanoate
CID 4813393
[2-(4-nitrophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 16645384
[2-(3-nitrophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 1497608
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-(1H-indol-3-yl)propanoate
CID 31419397
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 4844045
1-(1H-indol-3-yl)-4-methylpentan-3-one
CID 154964513
1-(1H-indol-3-yl)hexan-3-one
CID 166814803
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 3466993
pentyl 3-(1H-indol-3-yl)propanoate
CID 70811312
[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7605262
3-(1H-indol-3-yl)propanoyloxidanium
CID 142492757
ethyl (2Z)-2-(2,4-dinitrophenoxy)imino-4-(1H-indol-3-yl)butanoate
CID 135087037

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2,6-dinitrophenyl) 3-(1H-indol-3-yl)propanoate?
The IUPAC name of (4-tert-butyl-2,6-dinitrophenyl) 3-(1H-indol-3-yl)propanoate (CID 102068531) is (4-tert-butyl-2,6-dinitrophenyl) 3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for (4-tert-butyl-2,6-dinitrophenyl) 3-(1H-indol-3-yl)propanoate?
The canonical SMILES for (4-tert-butyl-2,6-dinitrophenyl) 3-(1H-indol-3-yl)propanoate is CC(C)(C)c1cc([N+](=O)[O-])c(OC(=O)CCc2c[nH]c3ccccc23)c([N+](=O)[O-])c1.
What is the InChIKey of (4-tert-butyl-2,6-dinitrophenyl) 3-(1H-indol-3-yl)propanoate?
The InChIKey is JSHKJRQTOFKSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-21(2,3)14-10-17(23(26)27)20(18(11-14)24(28)29)30-19(25)9-8-13-12-22-16-7-5-4-6-15(13)16/h4-7,10-12,22H,8-9H2,1-3H3.
What are the key properties of (4-tert-butyl-2,6-dinitrophenyl) 3-(1H-indol-3-yl)propanoate?
(4-tert-butyl-2,6-dinitrophenyl) 3-(1H-indol-3-yl)propanoate has a molecular weight of 411.41 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2,6-dinitrophenyl) 3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 102068531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).