6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxamide

C20H24BrN3O2S — CID 142345637

IUPAC6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(Br)cc3c2CCN3SC(C)C)c(=O)[nH]1
InChIInChI=1S/C20H24BrN3O2S/c1-11(2)27-24-6-5-15-16(8-14(21)9-18(15)24)19(25)22-10-17-12(3)7-13(4)23-20(17)26/h7-9,11H,5-6,10H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyNGIGTWRONLJKSH-UHFFFAOYSA-N
MW450.40 g/mol
LogP4.10
Rot. Bonds5

About 6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxamide

6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxamide (PubChem CID 142345637) has the molecular formula C20H24BrN3O2S and a molecular weight of 450.40 g/mol. Its IUPAC name is 6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxamide
PubChem CID142345637
Molecular FormulaC20H24BrN3O2S
Molecular Weight450.40 g/mol
Exact Mass449.08
IUPAC Name6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(Br)cc3c2CCN3SC(C)C)c(=O)[nH]1
InChIInChI=1S/C20H24BrN3O2S/c1-11(2)27-24-6-5-15-16(8-14(21)9-18(15)24)19(25)22-10-17-12(3)7-13(4)23-20(17)26/h7-9,11H,5-6,10H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyNGIGTWRONLJKSH-UHFFFAOYSA-N
XLogP4.10
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxamide?
The IUPAC name of 6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxamide (CID 142345637) is 6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxamide?
The canonical SMILES for 6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(Br)cc3c2CCN3SC(C)C)c(=O)[nH]1.
What is the InChIKey of 6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxamide?
The InChIKey is NGIGTWRONLJKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O2S/c1-11(2)27-24-6-5-15-16(8-14(21)9-18(15)24)19(25)22-10-17-12(3)7-13(4)23-20(17)26/h7-9,11H,5-6,10H2,1-4H3,(H,22,25)(H,23,26).
What are the key properties of 6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxamide?
6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxamide has a molecular weight of 450.40 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxamide is sourced from PubChem (CID 142345637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).