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

C20H25BrN4O3S — CID 142345662

IUPAC6-bromo-1-(dimethylaminosulfanyl)-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)CN2SN(C)C
InChIInChI=1S/C20H25BrN4O3S/c1-11-10-25(29-24(3)4)16-8-13(21)7-14(18(11)16)19(26)22-9-15-17(28-5)6-12(2)23-20(15)27/h6-8,11H,9-10H2,1-5H3,(H,22,26)(H,23,27)
InChIKeyNROJRYCBEOLYPP-UHFFFAOYSA-N
MW481.42 g/mol
LogP3.43
Rot. Bonds6

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

6-bromo-1-(dimethylaminosulfanyl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2,3-dihydroindole-4-carboxamide (PubChem CID 142345662) has the molecular formula C20H25BrN4O3S and a molecular weight of 481.42 g/mol. Its IUPAC name is 6-bromo-1-(dimethylaminosulfanyl)-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-(dimethylaminosulfanyl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2,3-dihydroindole-4-carboxamide
PubChem CID142345662
Molecular FormulaC20H25BrN4O3S
Molecular Weight481.42 g/mol
Exact Mass480.08
IUPAC Name6-bromo-1-(dimethylaminosulfanyl)-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)CN2SN(C)C
InChIInChI=1S/C20H25BrN4O3S/c1-11-10-25(29-24(3)4)16-8-13(21)7-14(18(11)16)19(26)22-9-15-17(28-5)6-12(2)23-20(15)27/h6-8,11H,9-10H2,1-5H3,(H,22,26)(H,23,27)
InChIKeyNROJRYCBEOLYPP-UHFFFAOYSA-N
XLogP3.43
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(dimethylaminosulfanyl)-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-(dimethylaminosulfanyl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2,3-dihydroindole-4-carboxamide (CID 142345662) is 6-bromo-1-(dimethylaminosulfanyl)-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-(dimethylaminosulfanyl)-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-(dimethylaminosulfanyl)-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)CN2SN(C)C.
What is the InChIKey of 6-bromo-1-(dimethylaminosulfanyl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2,3-dihydroindole-4-carboxamide?
The InChIKey is NROJRYCBEOLYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O3S/c1-11-10-25(29-24(3)4)16-8-13(21)7-14(18(11)16)19(26)22-9-15-17(28-5)6-12(2)23-20(15)27/h6-8,11H,9-10H2,1-5H3,(H,22,26)(H,23,27).
What are the key properties of 6-bromo-1-(dimethylaminosulfanyl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2,3-dihydroindole-4-carboxamide?
6-bromo-1-(dimethylaminosulfanyl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2,3-dihydroindole-4-carboxamide has a molecular weight of 481.42 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(dimethylaminosulfanyl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2,3-dihydroindole-4-carboxamide is sourced from PubChem (CID 142345662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).