tert-butyl N-[3-methyl-4-(6-nitro-2,3-dihydroindol-1-yl)butylidene]carbamate

C18H25N3O4 — CID 174470265

IUPACtert-butyl N-[3-methyl-4-(6-nitro-2,3-dihydroindol-1-yl)butylidene]carbamate
SMILESCC(CC=NC(=O)OC(C)(C)C)CN1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H25N3O4/c1-13(7-9-19-17(22)25-18(2,3)4)12-20-10-8-14-5-6-15(21(23)24)11-16(14)20/h5-6,9,11,13H,7-8,10,12H2,1-4H3
InChIKeyISCXWICWORHXIV-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.99
Rot. Bonds5

About tert-butyl N-[3-methyl-4-(6-nitro-2,3-dihydroindol-1-yl)butylidene]carbamate

tert-butyl N-[3-methyl-4-(6-nitro-2,3-dihydroindol-1-yl)butylidene]carbamate (PubChem CID 174470265) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-4-(6-nitro-2,3-dihydroindol-1-yl)butylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-4-(6-nitro-2,3-dihydroindol-1-yl)butylidene]carbamate
PubChem CID174470265
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Nametert-butyl N-[3-methyl-4-(6-nitro-2,3-dihydroindol-1-yl)butylidene]carbamate
SMILESCC(CC=NC(=O)OC(C)(C)C)CN1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H25N3O4/c1-13(7-9-19-17(22)25-18(2,3)4)12-20-10-8-14-5-6-15(21(23)24)11-16(14)20/h5-6,9,11,13H,7-8,10,12H2,1-4H3
InChIKeyISCXWICWORHXIV-UHFFFAOYSA-N
XLogP3.99
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 3-[(6-nitro-2,3-dihydroindol-1-yl)methyl]pyrrolidine-1-carboxylate
CID 10936945
1-[(2R)-2-hydroxy-3-(6-nitro-2,3-dihydroindol-1-yl)propyl]pyrrolidin-2-one
CID 99777481
N,N-dimethyl-2-(6-nitro-2,3-dihydroindol-1-yl)ethanamine
CID 18914093
ethyl 2-methyl-3-(6-nitro-2,3-dihydroindol-1-yl)-3-oxopropanoate
CID 11011775
N-ethenyl-2-(6-nitro-2,3-dihydroindol-1-yl)-N-[(Z)-propylideneamino]ethanamine
CID 156801818
tert-butyl 4-(7-nitro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate
CID 110630451
1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 4005404
1-(2-methoxyethyl)-7-nitro-3,4-dihydro-2H-quinoline
CID 69040269
tert-butyl 4-[[methyl-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]piperidine-1-carboxylate
CID 142248629
tert-butyl 4,4-dimethyl-7-nitro-2,3-dihydroquinoline-1-carboxylate
CID 57470253
tert-butyl N-[2-(6-hydroxy-2,3-dihydroindol-1-yl)ethyl]carbamate
CID 143796003
2-[[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-propan-2-ylamino]acetamide
CID 38562265

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-4-(6-nitro-2,3-dihydroindol-1-yl)butylidene]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-4-(6-nitro-2,3-dihydroindol-1-yl)butylidene]carbamate (CID 174470265) is tert-butyl N-[3-methyl-4-(6-nitro-2,3-dihydroindol-1-yl)butylidene]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-4-(6-nitro-2,3-dihydroindol-1-yl)butylidene]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-4-(6-nitro-2,3-dihydroindol-1-yl)butylidene]carbamate is CC(CC=NC(=O)OC(C)(C)C)CN1CCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of tert-butyl N-[3-methyl-4-(6-nitro-2,3-dihydroindol-1-yl)butylidene]carbamate?
The InChIKey is ISCXWICWORHXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-13(7-9-19-17(22)25-18(2,3)4)12-20-10-8-14-5-6-15(21(23)24)11-16(14)20/h5-6,9,11,13H,7-8,10,12H2,1-4H3.
What are the key properties of tert-butyl N-[3-methyl-4-(6-nitro-2,3-dihydroindol-1-yl)butylidene]carbamate?
tert-butyl N-[3-methyl-4-(6-nitro-2,3-dihydroindol-1-yl)butylidene]carbamate has a molecular weight of 347.42 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-4-(6-nitro-2,3-dihydroindol-1-yl)butylidene]carbamate is sourced from PubChem (CID 174470265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).