tert-butyl N-(4-fluoro-2-nitrophenyl)-N-(1H-indol-5-yl)carbamate

C19H18FN3O4 — CID 90906756

IUPACtert-butyl N-(4-fluoro-2-nitrophenyl)-N-(1H-indol-5-yl)carbamate
SMILESCC(C)(C)OC(=O)N(c1ccc2[nH]ccc2c1)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18FN3O4/c1-19(2,3)27-18(24)22(14-5-6-15-12(10-14)8-9-21-15)16-7-4-13(20)11-17(16)23(25)26/h4-11,21H,1-3H3
InChIKeySINDERSUTSNMDQ-UHFFFAOYSA-N
MW371.37 g/mol
LogP5.29
Rot. Bonds3

About tert-butyl N-(4-fluoro-2-nitrophenyl)-N-(1H-indol-5-yl)carbamate

tert-butyl N-(4-fluoro-2-nitrophenyl)-N-(1H-indol-5-yl)carbamate (PubChem CID 90906756) has the molecular formula C19H18FN3O4 and a molecular weight of 371.37 g/mol. Its IUPAC name is tert-butyl N-(4-fluoro-2-nitrophenyl)-N-(1H-indol-5-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-fluoro-2-nitrophenyl)-N-(1H-indol-5-yl)carbamate
PubChem CID90906756
Molecular FormulaC19H18FN3O4
Molecular Weight371.37 g/mol
Exact Mass371.13
IUPAC Nametert-butyl N-(4-fluoro-2-nitrophenyl)-N-(1H-indol-5-yl)carbamate
SMILESCC(C)(C)OC(=O)N(c1ccc2[nH]ccc2c1)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18FN3O4/c1-19(2,3)27-18(24)22(14-5-6-15-12(10-14)8-9-21-15)16-7-4-13(20)11-17(16)23(25)26/h4-11,21H,1-3H3
InChIKeySINDERSUTSNMDQ-UHFFFAOYSA-N
XLogP5.29
TPSA88.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.37
LogP ≤ 55.29
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-fluoro-2-nitrophenyl)-N-(1H-indol-5-yl)carbamate?
The IUPAC name of tert-butyl N-(4-fluoro-2-nitrophenyl)-N-(1H-indol-5-yl)carbamate (CID 90906756) is tert-butyl N-(4-fluoro-2-nitrophenyl)-N-(1H-indol-5-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4-fluoro-2-nitrophenyl)-N-(1H-indol-5-yl)carbamate?
The canonical SMILES for tert-butyl N-(4-fluoro-2-nitrophenyl)-N-(1H-indol-5-yl)carbamate is CC(C)(C)OC(=O)N(c1ccc2[nH]ccc2c1)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-(4-fluoro-2-nitrophenyl)-N-(1H-indol-5-yl)carbamate?
The InChIKey is SINDERSUTSNMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O4/c1-19(2,3)27-18(24)22(14-5-6-15-12(10-14)8-9-21-15)16-7-4-13(20)11-17(16)23(25)26/h4-11,21H,1-3H3.
What are the key properties of tert-butyl N-(4-fluoro-2-nitrophenyl)-N-(1H-indol-5-yl)carbamate?
tert-butyl N-(4-fluoro-2-nitrophenyl)-N-(1H-indol-5-yl)carbamate has a molecular weight of 371.37 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-fluoro-2-nitrophenyl)-N-(1H-indol-5-yl)carbamate is sourced from PubChem (CID 90906756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).