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

C24H28BrN3O5S — CID 149490494

IUPAC6-bromo-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide
SMILESC=CCC1(S(=O)(=O)N2CC(C)c3c(C(=O)NCc4c(OC)cc(C)[nH]c4=O)cc(Br)cc32)CC1
InChIInChI=1S/C24H28BrN3O5S/c1-5-6-24(7-8-24)34(31,32)28-13-14(2)21-17(10-16(25)11-19(21)28)22(29)26-12-18-20(33-4)9-15(3)27-23(18)30/h5,9-11,14H,1,6-8,12-13H2,2-4H3,(H,26,29)(H,27,30)
InChIKeyZEZKVJISDODPQG-UHFFFAOYSA-N
MW550.48 g/mol
LogP3.75
Rot. Bonds8

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

6-bromo-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide (PubChem CID 149490494) has the molecular formula C24H28BrN3O5S and a molecular weight of 550.48 g/mol. Its IUPAC name is 6-bromo-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide
PubChem CID149490494
Molecular FormulaC24H28BrN3O5S
Molecular Weight550.48 g/mol
Exact Mass549.09
IUPAC Name6-bromo-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide
SMILESC=CCC1(S(=O)(=O)N2CC(C)c3c(C(=O)NCc4c(OC)cc(C)[nH]c4=O)cc(Br)cc32)CC1
InChIInChI=1S/C24H28BrN3O5S/c1-5-6-24(7-8-24)34(31,32)28-13-14(2)21-17(10-16(25)11-19(21)28)22(29)26-12-18-20(33-4)9-15(3)27-23(18)30/h5,9-11,14H,1,6-8,12-13H2,2-4H3,(H,26,29)(H,27,30)
InChIKeyZEZKVJISDODPQG-UHFFFAOYSA-N
XLogP3.75
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.48
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide?
The IUPAC name of 6-bromo-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide (CID 149490494) is 6-bromo-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide?
The canonical SMILES for 6-bromo-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide is C=CCC1(S(=O)(=O)N2CC(C)c3c(C(=O)NCc4c(OC)cc(C)[nH]c4=O)cc(Br)cc32)CC1.
What is the InChIKey of 6-bromo-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide?
The InChIKey is ZEZKVJISDODPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O5S/c1-5-6-24(7-8-24)34(31,32)28-13-14(2)21-17(10-16(25)11-19(21)28)22(29)26-12-18-20(33-4)9-15(3)27-23(18)30/h5,9-11,14H,1,6-8,12-13H2,2-4H3,(H,26,29)(H,27,30).
What are the key properties of 6-bromo-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide?
6-bromo-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide has a molecular weight of 550.48 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide is sourced from PubChem (CID 149490494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).