tert-butyl 4-[(2-bromo-7-cyano-6-methyl-2,3-dihydro-1H-indol-5-yl)amino]piperidine-1-carboxylate

C20H27BrN4O2 — CID 175337047

IUPACtert-butyl 4-[(2-bromo-7-cyano-6-methyl-2,3-dihydro-1H-indol-5-yl)amino]piperidine-1-carboxylate
SMILESCc1c(NC2CCN(C(=O)OC(C)(C)C)CC2)cc2c(c1C#N)NC(Br)C2
InChIInChI=1S/C20H27BrN4O2/c1-12-15(11-22)18-13(10-17(21)24-18)9-16(12)23-14-5-7-25(8-6-14)19(26)27-20(2,3)4/h9,14,17,23-24H,5-8,10H2,1-4H3
InChIKeyZPPMSCYWNWYDGK-UHFFFAOYSA-N
MW435.37 g/mol
LogP4.37
Rot. Bonds2

About tert-butyl 4-[(2-bromo-7-cyano-6-methyl-2,3-dihydro-1H-indol-5-yl)amino]piperidine-1-carboxylate

tert-butyl 4-[(2-bromo-7-cyano-6-methyl-2,3-dihydro-1H-indol-5-yl)amino]piperidine-1-carboxylate (PubChem CID 175337047) has the molecular formula C20H27BrN4O2 and a molecular weight of 435.37 g/mol. Its IUPAC name is tert-butyl 4-[(2-bromo-7-cyano-6-methyl-2,3-dihydro-1H-indol-5-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-bromo-7-cyano-6-methyl-2,3-dihydro-1H-indol-5-yl)amino]piperidine-1-carboxylate
PubChem CID175337047
Molecular FormulaC20H27BrN4O2
Molecular Weight435.37 g/mol
Exact Mass434.13
IUPAC Nametert-butyl 4-[(2-bromo-7-cyano-6-methyl-2,3-dihydro-1H-indol-5-yl)amino]piperidine-1-carboxylate
SMILESCc1c(NC2CCN(C(=O)OC(C)(C)C)CC2)cc2c(c1C#N)NC(Br)C2
InChIInChI=1S/C20H27BrN4O2/c1-12-15(11-22)18-13(10-17(21)24-18)9-16(12)23-14-5-7-25(8-6-14)19(26)27-20(2,3)4/h9,14,17,23-24H,5-8,10H2,1-4H3
InChIKeyZPPMSCYWNWYDGK-UHFFFAOYSA-N
XLogP4.37
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.37
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(2-bromo-7-cyano-6-methyl-2,3-dihydro-1H-indol-5-yl)amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate
CID 67188470
tert-butyl 4-[(2-bromo-7-cyano-6-methylindolizin-5-yl)amino]piperidine-1-carboxylate
CID 134340485
tert-butyl 4-(5-bromo-3-methoxycarbonyl-2-methylanilino)piperidine-1-carboxylate
CID 70872672
tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate
CID 118209077
tert-butyl 4-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
CID 103750129
tert-butyl 4-(4-cyano-2-nitrosoanilino)piperidine-1-carboxylate
CID 143720503
tert-butyl 4-[(4-methylthiophen-3-yl)amino]piperidine-1-carboxylate
CID 167931452
tert-butyl 4-[2-(2-bromophenoxy)-4-cyanoanilino]piperidine-1-carboxylate
CID 59809564
tert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate
CID 103618172
tert-butyl 4-[3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 86719530
CID 123488371
CID 123488371
tert-butyl 4-(6-amino-2-cyano-3-fluoroanilino)piperidine-1-carboxylate
CID 118209055

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-bromo-7-cyano-6-methyl-2,3-dihydro-1H-indol-5-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-bromo-7-cyano-6-methyl-2,3-dihydro-1H-indol-5-yl)amino]piperidine-1-carboxylate (CID 175337047) is tert-butyl 4-[(2-bromo-7-cyano-6-methyl-2,3-dihydro-1H-indol-5-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-bromo-7-cyano-6-methyl-2,3-dihydro-1H-indol-5-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-bromo-7-cyano-6-methyl-2,3-dihydro-1H-indol-5-yl)amino]piperidine-1-carboxylate is Cc1c(NC2CCN(C(=O)OC(C)(C)C)CC2)cc2c(c1C#N)NC(Br)C2.
What is the InChIKey of tert-butyl 4-[(2-bromo-7-cyano-6-methyl-2,3-dihydro-1H-indol-5-yl)amino]piperidine-1-carboxylate?
The InChIKey is ZPPMSCYWNWYDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN4O2/c1-12-15(11-22)18-13(10-17(21)24-18)9-16(12)23-14-5-7-25(8-6-14)19(26)27-20(2,3)4/h9,14,17,23-24H,5-8,10H2,1-4H3.
What are the key properties of tert-butyl 4-[(2-bromo-7-cyano-6-methyl-2,3-dihydro-1H-indol-5-yl)amino]piperidine-1-carboxylate?
tert-butyl 4-[(2-bromo-7-cyano-6-methyl-2,3-dihydro-1H-indol-5-yl)amino]piperidine-1-carboxylate has a molecular weight of 435.37 g/mol, XLogP of 4.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-bromo-7-cyano-6-methyl-2,3-dihydro-1H-indol-5-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 175337047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).