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

C24H28BrN3O3S — CID 142345689

IUPAC6-bromo-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfanyl-2,3-dihydroindole-4-carboxamide
SMILESC=CCC1(SN2CC(C)c3c(C(=O)NCc4c(OC)cc(C)[nH]c4=O)cc(Br)cc32)CC1
InChIInChI=1S/C24H28BrN3O3S/c1-5-6-24(7-8-24)32-28-13-14(2)21-17(10-16(25)11-19(21)28)22(29)26-12-18-20(31-4)9-15(3)27-23(18)30/h5,9-11,14H,1,6-8,12-13H2,2-4H3,(H,26,29)(H,27,30)
InChIKeyBSPFDWKYHUBJQV-UHFFFAOYSA-N
MW518.48 g/mol
LogP5.06
Rot. Bonds8

About 6-bromo-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfanyl-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)sulfanyl-2,3-dihydroindole-4-carboxamide (PubChem CID 142345689) has the molecular formula C24H28BrN3O3S and a molecular weight of 518.48 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)sulfanyl-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)sulfanyl-2,3-dihydroindole-4-carboxamide
PubChem CID142345689
Molecular FormulaC24H28BrN3O3S
Molecular Weight518.48 g/mol
Exact Mass517.10
IUPAC Name6-bromo-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfanyl-2,3-dihydroindole-4-carboxamide
SMILESC=CCC1(SN2CC(C)c3c(C(=O)NCc4c(OC)cc(C)[nH]c4=O)cc(Br)cc32)CC1
InChIInChI=1S/C24H28BrN3O3S/c1-5-6-24(7-8-24)32-28-13-14(2)21-17(10-16(25)11-19(21)28)22(29)26-12-18-20(31-4)9-15(3)27-23(18)30/h5,9-11,14H,1,6-8,12-13H2,2-4H3,(H,26,29)(H,27,30)
InChIKeyBSPFDWKYHUBJQV-UHFFFAOYSA-N
XLogP5.06
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.48
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfanyl-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)sulfanyl-2,3-dihydroindole-4-carboxamide (CID 142345689) is 6-bromo-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfanyl-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)sulfanyl-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)sulfanyl-2,3-dihydroindole-4-carboxamide is C=CCC1(SN2CC(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)sulfanyl-2,3-dihydroindole-4-carboxamide?
The InChIKey is BSPFDWKYHUBJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O3S/c1-5-6-24(7-8-24)32-28-13-14(2)21-17(10-16(25)11-19(21)28)22(29)26-12-18-20(31-4)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)sulfanyl-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)sulfanyl-2,3-dihydroindole-4-carboxamide has a molecular weight of 518.48 g/mol, XLogP of 5.06, 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)sulfanyl-2,3-dihydroindole-4-carboxamide is sourced from PubChem (CID 142345689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).