tert-butyl-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[1H-indole-2,4'-piperidine]-3-ylidene]amino]-oxidosulfanium

C21H31N3O3S — CID 175914169

IUPACtert-butyl-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[1H-indole-2,4'-piperidine]-3-ylidene]amino]-oxidosulfanium
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)Nc1ccccc1C2=N[S+]([O-])C(C)(C)C
InChIInChI=1S/C21H31N3O3S/c1-19(2,3)27-18(25)24-13-11-21(12-14-24)17(23-28(26)20(4,5)6)15-9-7-8-10-16(15)22-21/h7-10,22H,11-14H2,1-6H3
InChIKeyFWVGSBZFSKXFCL-UHFFFAOYSA-N
MW405.56 g/mol
LogP4.13
Rot. Bonds1

About tert-butyl-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[1H-indole-2,4'-piperidine]-3-ylidene]amino]-oxidosulfanium

tert-butyl-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[1H-indole-2,4'-piperidine]-3-ylidene]amino]-oxidosulfanium (PubChem CID 175914169) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is tert-butyl-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[1H-indole-2,4'-piperidine]-3-ylidene]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[1H-indole-2,4'-piperidine]-3-ylidene]amino]-oxidosulfanium
PubChem CID175914169
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC Nametert-butyl-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[1H-indole-2,4'-piperidine]-3-ylidene]amino]-oxidosulfanium
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)Nc1ccccc1C2=N[S+]([O-])C(C)(C)C
InChIInChI=1S/C21H31N3O3S/c1-19(2,3)27-18(25)24-13-11-21(12-14-24)17(23-28(26)20(4,5)6)15-9-7-8-10-16(15)22-21/h7-10,22H,11-14H2,1-6H3
InChIKeyFWVGSBZFSKXFCL-UHFFFAOYSA-N
XLogP4.13
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[1H-indole-2,4'-piperidine]-3-ylidene]amino]-oxidosulfanium 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-[[2-chloro-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-5-ylidene]amino]-oxidosulfanium
CID 174004877
tert-butyl-[[6-cyclopropyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-indene-2,4'-piperidine]-1-ylidene]amino]-oxidosulfanium
CID 175753359
tert-butyl (3Z)-3-methylsulfinyliminospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 169304975
tert-butyl 2-oxospiro[1H-4,1-benzoxazepine-5,4'-piperidine]-1'-carboxylate
CID 71305419
tert-butyl 2,4-dioxo-3-(4-phenylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 57385245
tert-butyl-[[(3S)-1-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-indole-2,4'-piperidine]-3-yl]amino]-oxidosulfanium
CID 175914150
tert-butyl 5-hydroxyspiro[benzo[c]fluorene-7,4'-piperidine]-1'-carboxylate
CID 20721538
tert-butyl 2,4-dioxo-3-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate;tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 167647528
tert-butyl 4-(hydroxymethyl)-4-phenylsulfanylpiperidine-1-carboxylate
CID 20664727
tert-butyl 4-benzyl-4-(dimethylamino)piperidine-1-carboxylate
CID 170993454
tert-butyl (2R)-2-(trifluoromethyl)spiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate
CID 124556035
tert-butyl 4-(oxomethylidene)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 141448698

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[1H-indole-2,4'-piperidine]-3-ylidene]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[1H-indole-2,4'-piperidine]-3-ylidene]amino]-oxidosulfanium (CID 175914169) is tert-butyl-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[1H-indole-2,4'-piperidine]-3-ylidene]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[1H-indole-2,4'-piperidine]-3-ylidene]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[1H-indole-2,4'-piperidine]-3-ylidene]amino]-oxidosulfanium is CC(C)(C)OC(=O)N1CCC2(CC1)Nc1ccccc1C2=N[S+]([O-])C(C)(C)C.
What is the InChIKey of tert-butyl-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[1H-indole-2,4'-piperidine]-3-ylidene]amino]-oxidosulfanium?
The InChIKey is FWVGSBZFSKXFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-19(2,3)27-18(25)24-13-11-21(12-14-24)17(23-28(26)20(4,5)6)15-9-7-8-10-16(15)22-21/h7-10,22H,11-14H2,1-6H3.
What are the key properties of tert-butyl-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[1H-indole-2,4'-piperidine]-3-ylidene]amino]-oxidosulfanium?
tert-butyl-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[1H-indole-2,4'-piperidine]-3-ylidene]amino]-oxidosulfanium has a molecular weight of 405.56 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[1H-indole-2,4'-piperidine]-3-ylidene]amino]-oxidosulfanium is sourced from PubChem (CID 175914169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).