[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino] N-(4-methylsulfanylphenyl)carbamate

C19H23N3O2S — CID 135967850

IUPAC[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino] N-(4-methylsulfanylphenyl)carbamate
SMILESCCc1c(C)[nH]c2c1/C(=N/OC(=O)Nc1ccc(SC)cc1)CCC2
InChIInChI=1S/C19H23N3O2S/c1-4-15-12(2)20-16-6-5-7-17(18(15)16)22-24-19(23)21-13-8-10-14(25-3)11-9-13/h8-11,20H,4-7H2,1-3H3,(H,21,23)/b22-17+
InChIKeyFXQBOBUWGVVWDQ-OQKWZONESA-N
MW357.48 g/mol
LogP4.90
Rot. Bonds4

About [(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino] N-(4-methylsulfanylphenyl)carbamate

[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino] N-(4-methylsulfanylphenyl)carbamate (PubChem CID 135967850) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is [(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino] N-(4-methylsulfanylphenyl)carbamate.

Molecular Properties

Compound Name[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino] N-(4-methylsulfanylphenyl)carbamate
PubChem CID135967850
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino] N-(4-methylsulfanylphenyl)carbamate
SMILESCCc1c(C)[nH]c2c1/C(=N/OC(=O)Nc1ccc(SC)cc1)CCC2
InChIInChI=1S/C19H23N3O2S/c1-4-15-12(2)20-16-6-5-7-17(18(15)16)22-24-19(23)21-13-8-10-14(25-3)11-9-13/h8-11,20H,4-7H2,1-3H3,(H,21,23)/b22-17+
InChIKeyFXQBOBUWGVVWDQ-OQKWZONESA-N
XLogP4.90
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino] N-(4-methylsulfanylphenyl)carbamate?
The IUPAC name of [(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino] N-(4-methylsulfanylphenyl)carbamate (CID 135967850) is [(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino] N-(4-methylsulfanylphenyl)carbamate.
What is the SMILES notation for [(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino] N-(4-methylsulfanylphenyl)carbamate?
The canonical SMILES for [(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino] N-(4-methylsulfanylphenyl)carbamate is CCc1c(C)[nH]c2c1/C(=N/OC(=O)Nc1ccc(SC)cc1)CCC2.
What is the InChIKey of [(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino] N-(4-methylsulfanylphenyl)carbamate?
The InChIKey is FXQBOBUWGVVWDQ-OQKWZONESA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-4-15-12(2)20-16-6-5-7-17(18(15)16)22-24-19(23)21-13-8-10-14(25-3)11-9-13/h8-11,20H,4-7H2,1-3H3,(H,21,23)/b22-17+.
What are the key properties of [(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino] N-(4-methylsulfanylphenyl)carbamate?
[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino] N-(4-methylsulfanylphenyl)carbamate has a molecular weight of 357.48 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino] N-(4-methylsulfanylphenyl)carbamate is sourced from PubChem (CID 135967850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).