6-bromo-1-tert-butylsulfanyl-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2,3-dihydroindole-4-carboxamide

C22H28BrN3O3S — CID 142345681

IUPAC6-bromo-1-tert-butylsulfanyl-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2,3-dihydroindole-4-carboxamide
SMILESCOc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Br)cc2c1C(C)CN2SC(C)(C)C
InChIInChI=1S/C22H28BrN3O3S/c1-12-11-26(30-22(3,4)5)17-9-14(23)8-15(19(12)17)20(27)24-10-16-18(29-6)7-13(2)25-21(16)28/h7-9,12H,10-11H2,1-6H3,(H,24,27)(H,25,28)
InChIKeyZMNREBAWEQRWFH-UHFFFAOYSA-N
MW494.46 g/mol
LogP4.75
Rot. Bonds5

About 6-bromo-1-tert-butylsulfanyl-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2,3-dihydroindole-4-carboxamide

6-bromo-1-tert-butylsulfanyl-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2,3-dihydroindole-4-carboxamide (PubChem CID 142345681) has the molecular formula C22H28BrN3O3S and a molecular weight of 494.46 g/mol. Its IUPAC name is 6-bromo-1-tert-butylsulfanyl-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2,3-dihydroindole-4-carboxamide.

Molecular Properties

Compound Name6-bromo-1-tert-butylsulfanyl-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2,3-dihydroindole-4-carboxamide
PubChem CID142345681
Molecular FormulaC22H28BrN3O3S
Molecular Weight494.46 g/mol
Exact Mass493.10
IUPAC Name6-bromo-1-tert-butylsulfanyl-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2,3-dihydroindole-4-carboxamide
SMILESCOc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Br)cc2c1C(C)CN2SC(C)(C)C
InChIInChI=1S/C22H28BrN3O3S/c1-12-11-26(30-22(3,4)5)17-9-14(23)8-15(19(12)17)20(27)24-10-16-18(29-6)7-13(2)25-21(16)28/h7-9,12H,10-11H2,1-6H3,(H,24,27)(H,25,28)
InChIKeyZMNREBAWEQRWFH-UHFFFAOYSA-N
XLogP4.75
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.46
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-tert-butylsulfanyl-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2,3-dihydroindole-4-carboxamide?
The IUPAC name of 6-bromo-1-tert-butylsulfanyl-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2,3-dihydroindole-4-carboxamide (CID 142345681) is 6-bromo-1-tert-butylsulfanyl-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2,3-dihydroindole-4-carboxamide.
What is the SMILES notation for 6-bromo-1-tert-butylsulfanyl-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2,3-dihydroindole-4-carboxamide?
The canonical SMILES for 6-bromo-1-tert-butylsulfanyl-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2,3-dihydroindole-4-carboxamide is COc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Br)cc2c1C(C)CN2SC(C)(C)C.
What is the InChIKey of 6-bromo-1-tert-butylsulfanyl-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2,3-dihydroindole-4-carboxamide?
The InChIKey is ZMNREBAWEQRWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3O3S/c1-12-11-26(30-22(3,4)5)17-9-14(23)8-15(19(12)17)20(27)24-10-16-18(29-6)7-13(2)25-21(16)28/h7-9,12H,10-11H2,1-6H3,(H,24,27)(H,25,28).
What are the key properties of 6-bromo-1-tert-butylsulfanyl-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2,3-dihydroindole-4-carboxamide?
6-bromo-1-tert-butylsulfanyl-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2,3-dihydroindole-4-carboxamide has a molecular weight of 494.46 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-tert-butylsulfanyl-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2,3-dihydroindole-4-carboxamide is sourced from PubChem (CID 142345681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).