tert-butyl N-[3-(5-nitroindol-1-yl)propyl]carbamate

C16H21N3O4 — CID 129185889

IUPACtert-butyl N-[3-(5-nitroindol-1-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCn1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H21N3O4/c1-16(2,3)23-15(20)17-8-4-9-18-10-7-12-11-13(19(21)22)5-6-14(12)18/h5-7,10-11H,4,8-9H2,1-3H3,(H,17,20)
InChIKeyPDNXIGRFPQPISR-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.46
Rot. Bonds5

About tert-butyl N-[3-(5-nitroindol-1-yl)propyl]carbamate

tert-butyl N-[3-(5-nitroindol-1-yl)propyl]carbamate (PubChem CID 129185889) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is tert-butyl N-[3-(5-nitroindol-1-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-nitroindol-1-yl)propyl]carbamate
PubChem CID129185889
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Nametert-butyl N-[3-(5-nitroindol-1-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCn1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H21N3O4/c1-16(2,3)23-15(20)17-8-4-9-18-10-7-12-11-13(19(21)22)5-6-14(12)18/h5-7,10-11H,4,8-9H2,1-3H3,(H,17,20)
InChIKeyPDNXIGRFPQPISR-UHFFFAOYSA-N
XLogP3.46
TPSA86.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(5-nitroindazol-1-yl)propyl]carbamate
CID 172610258
6-(5-nitroindol-1-yl)hexan-2-one
CID 62023942
5-(5-nitroindol-1-yl)pentanoic acid
CID 21202644
1-[3-(2-methoxyethoxy)propyl]-5-nitroindole
CID 103413318
tert-butyl N-[3-(5-methoxyindol-1-yl)propyl]carbamate;5-methoxy-1H-indene
CID 159543159
tert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate
CID 103720918
N-methyl-2-(5-nitroindol-1-yl)acetamide
CID 47460620
4-(5-nitroindol-1-yl)butanenitrile
CID 116619168
tert-butyl N-[2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111341670
1-[2-(2-methoxyethoxy)ethyl]-5-nitroindole
CID 116619105
tert-butyl 4-[(5-nitroindol-1-yl)methyl]piperidine-1-carboxylate
CID 68669952
2,2-dimethyl-6-(6-nitroindol-1-yl)hexanenitrile
CID 106714558

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-nitroindol-1-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(5-nitroindol-1-yl)propyl]carbamate (CID 129185889) is tert-butyl N-[3-(5-nitroindol-1-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(5-nitroindol-1-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(5-nitroindol-1-yl)propyl]carbamate is CC(C)(C)OC(=O)NCCCn1ccc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of tert-butyl N-[3-(5-nitroindol-1-yl)propyl]carbamate?
The InChIKey is PDNXIGRFPQPISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-16(2,3)23-15(20)17-8-4-9-18-10-7-12-11-13(19(21)22)5-6-14(12)18/h5-7,10-11H,4,8-9H2,1-3H3,(H,17,20).
What are the key properties of tert-butyl N-[3-(5-nitroindol-1-yl)propyl]carbamate?
tert-butyl N-[3-(5-nitroindol-1-yl)propyl]carbamate has a molecular weight of 319.36 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-nitroindol-1-yl)propyl]carbamate is sourced from PubChem (CID 129185889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).