tert-butyl 4-[(5-nitroindol-1-yl)methyl]piperidine-1-carboxylate

C19H25N3O4 — CID 68669952

IUPACtert-butyl 4-[(5-nitroindol-1-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2ccc3cc([N+](=O)[O-])ccc32)CC1
InChIInChI=1S/C19H25N3O4/c1-19(2,3)26-18(23)20-9-6-14(7-10-20)13-21-11-8-15-12-16(22(24)25)4-5-17(15)21/h4-5,8,11-12,14H,6-7,9-10,13H2,1-3H3
InChIKeyXZHVRTKBVWONTP-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.20
Rot. Bonds3

About tert-butyl 4-[(5-nitroindol-1-yl)methyl]piperidine-1-carboxylate

tert-butyl 4-[(5-nitroindol-1-yl)methyl]piperidine-1-carboxylate (PubChem CID 68669952) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is tert-butyl 4-[(5-nitroindol-1-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-nitroindol-1-yl)methyl]piperidine-1-carboxylate
PubChem CID68669952
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Nametert-butyl 4-[(5-nitroindol-1-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2ccc3cc([N+](=O)[O-])ccc32)CC1
InChIInChI=1S/C19H25N3O4/c1-19(2,3)26-18(23)20-9-6-14(7-10-20)13-21-11-8-15-12-16(22(24)25)4-5-17(15)21/h4-5,8,11-12,14H,6-7,9-10,13H2,1-3H3
InChIKeyXZHVRTKBVWONTP-UHFFFAOYSA-N
XLogP4.20
TPSA77.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(5-nitroindol-1-yl)methyl]piperidine-1-carboxylate 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

tert-butyl 4-[(5-aminoindol-1-yl)methyl]piperidine-1-carboxylate
CID 68669120
tert-butyl 4-[(6-aminoindol-1-yl)methyl]piperidine-1-carboxylate
CID 143452162
tert-butyl 4-[(2-methyl-4-nitrophenyl)methyl]piperidine-1-carboxylate
CID 172578298
tert-butyl 4-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 11632794
tert-butyl 4-[[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177301053
tert-butyl 3-[(6-nitro-2,3-dihydroindol-1-yl)methyl]pyrrolidine-1-carboxylate
CID 10936945
tert-butyl 4-(2-methyl-4-nitrophenyl)sulfanylpiperidine-1-carboxylate
CID 162384028
tert-butyl 4-[[4-(2-fluoro-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate
CID 140860823
tert-butyl 4-[(2-oxo-4-phenyl-1-pyridinyl)methyl]piperidine-1-carboxylate
CID 165142044
tert-butyl N-[3-(5-nitroindol-1-yl)propyl]carbamate
CID 129185889
tert-butyl 4-(3-cyano-5-nitroindol-1-yl)piperidine-1-carboxylate
CID 86708640
tert-butyl 4-[[methyl-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]piperidine-1-carboxylate
CID 142248629

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-nitroindol-1-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-nitroindol-1-yl)methyl]piperidine-1-carboxylate (CID 68669952) is tert-butyl 4-[(5-nitroindol-1-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-nitroindol-1-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-nitroindol-1-yl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cn2ccc3cc([N+](=O)[O-])ccc32)CC1.
What is the InChIKey of tert-butyl 4-[(5-nitroindol-1-yl)methyl]piperidine-1-carboxylate?
The InChIKey is XZHVRTKBVWONTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-19(2,3)26-18(23)20-9-6-14(7-10-20)13-21-11-8-15-12-16(22(24)25)4-5-17(15)21/h4-5,8,11-12,14H,6-7,9-10,13H2,1-3H3.
What are the key properties of tert-butyl 4-[(5-nitroindol-1-yl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(5-nitroindol-1-yl)methyl]piperidine-1-carboxylate has a molecular weight of 359.43 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-nitroindol-1-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 68669952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).