tert-butyl-[1-(1-carboxy-2,3-dihydroindol-5-yl)ethylideneamino]-oxidosulfanium

C15H20N2O3S — CID 175220174

IUPACtert-butyl-[1-(1-carboxy-2,3-dihydroindol-5-yl)ethylideneamino]-oxidosulfanium
SMILESCC(=N[S+]([O-])C(C)(C)C)c1ccc2c(c1)CCN2C(=O)O
InChIInChI=1S/C15H20N2O3S/c1-10(16-21(20)15(2,3)4)11-5-6-13-12(9-11)7-8-17(13)14(18)19/h5-6,9H,7-8H2,1-4H3,(H,18,19)
InChIKeyDQMZHKRTMAUCEH-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.00
Rot. Bonds2

About tert-butyl-[1-(1-carboxy-2,3-dihydroindol-5-yl)ethylideneamino]-oxidosulfanium

tert-butyl-[1-(1-carboxy-2,3-dihydroindol-5-yl)ethylideneamino]-oxidosulfanium (PubChem CID 175220174) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is tert-butyl-[1-(1-carboxy-2,3-dihydroindol-5-yl)ethylideneamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[1-(1-carboxy-2,3-dihydroindol-5-yl)ethylideneamino]-oxidosulfanium
PubChem CID175220174
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Nametert-butyl-[1-(1-carboxy-2,3-dihydroindol-5-yl)ethylideneamino]-oxidosulfanium
SMILESCC(=N[S+]([O-])C(C)(C)C)c1ccc2c(c1)CCN2C(=O)O
InChIInChI=1S/C15H20N2O3S/c1-10(16-21(20)15(2,3)4)11-5-6-13-12(9-11)7-8-17(13)14(18)19/h5-6,9H,7-8H2,1-4H3,(H,18,19)
InChIKeyDQMZHKRTMAUCEH-UHFFFAOYSA-N
XLogP3.00
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-2,3-dihydroindole-1-carboxylic acid
CID 146500772
1-(piperidine-1-carbonyl)-2,3-dihydroindole-5-carboxylic acid
CID 61181121
5-chloro-2,3-dihydroindole-1-carboxylic acid
CID 68859490
1-butanoyl-2,3-dihydroindole-5-carboxylic acid
CID 43142326
1-[2-(tert-butylamino)acetyl]-2,3-dihydroindole-5-carboxylic acid
CID 79257375
1-(thiomorpholine-4-carbonyl)-2,3-dihydroindole-5-carboxylic acid
CID 61200335
1-[butan-2-yl(ethyl)carbamoyl]-2,3-dihydroindole-5-carboxylic acid
CID 61199095
1-pentanoyl-2,3-dihydroindole-5-carboxylic acid
CID 43217694
1-[methyl(propyl)carbamoyl]-2,3-dihydroindole-5-carboxylic acid
CID 61195869
1-acetyl-2,3-dihydroindole-6-carboxylic acid
CID 82609550
1-[5-(4-phenylpiperazine-1-carbonyl)-2,3-dihydroindol-1-yl]ethanone
CID 29264486
4-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methyl]benzoic acid
CID 110452215

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-(1-carboxy-2,3-dihydroindol-5-yl)ethylideneamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[1-(1-carboxy-2,3-dihydroindol-5-yl)ethylideneamino]-oxidosulfanium (CID 175220174) is tert-butyl-[1-(1-carboxy-2,3-dihydroindol-5-yl)ethylideneamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[1-(1-carboxy-2,3-dihydroindol-5-yl)ethylideneamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[1-(1-carboxy-2,3-dihydroindol-5-yl)ethylideneamino]-oxidosulfanium is CC(=N[S+]([O-])C(C)(C)C)c1ccc2c(c1)CCN2C(=O)O.
What is the InChIKey of tert-butyl-[1-(1-carboxy-2,3-dihydroindol-5-yl)ethylideneamino]-oxidosulfanium?
The InChIKey is DQMZHKRTMAUCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-10(16-21(20)15(2,3)4)11-5-6-13-12(9-11)7-8-17(13)14(18)19/h5-6,9H,7-8H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl-[1-(1-carboxy-2,3-dihydroindol-5-yl)ethylideneamino]-oxidosulfanium?
tert-butyl-[1-(1-carboxy-2,3-dihydroindol-5-yl)ethylideneamino]-oxidosulfanium has a molecular weight of 308.40 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-(1-carboxy-2,3-dihydroindol-5-yl)ethylideneamino]-oxidosulfanium is sourced from PubChem (CID 175220174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).