3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one

C25H29BrN2O5S — CID 159549848

IUPAC3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one
SMILESC=CCC1(S(=O)(=O)N2CC(C)c3c(C(=O)CCc4c(OC)cc(C)[nH]c4=O)cc(Br)cc32)CC1
InChIInChI=1S/C25H29BrN2O5S/c1-5-8-25(9-10-25)34(31,32)28-14-15(2)23-19(12-17(26)13-20(23)28)21(29)7-6-18-22(33-4)11-16(3)27-24(18)30/h5,11-13,15H,1,6-10,14H2,2-4H3,(H,27,30)
InChIKeyAQNHIVOMEQQBPO-UHFFFAOYSA-N
MW549.49 g/mol
LogP4.63
Rot. Bonds9

About 3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one

3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one (PubChem CID 159549848) has the molecular formula C25H29BrN2O5S and a molecular weight of 549.49 g/mol. Its IUPAC name is 3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one
PubChem CID159549848
Molecular FormulaC25H29BrN2O5S
Molecular Weight549.49 g/mol
Exact Mass548.10
IUPAC Name3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one
SMILESC=CCC1(S(=O)(=O)N2CC(C)c3c(C(=O)CCc4c(OC)cc(C)[nH]c4=O)cc(Br)cc32)CC1
InChIInChI=1S/C25H29BrN2O5S/c1-5-8-25(9-10-25)34(31,32)28-14-15(2)23-19(12-17(26)13-20(23)28)21(29)7-6-18-22(33-4)11-16(3)27-24(18)30/h5,11-13,15H,1,6-10,14H2,2-4H3,(H,27,30)
InChIKeyAQNHIVOMEQQBPO-UHFFFAOYSA-N
XLogP4.63
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.49
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one?
The IUPAC name of 3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one (CID 159549848) is 3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one?
The canonical SMILES for 3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one is C=CCC1(S(=O)(=O)N2CC(C)c3c(C(=O)CCc4c(OC)cc(C)[nH]c4=O)cc(Br)cc32)CC1.
What is the InChIKey of 3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one?
The InChIKey is AQNHIVOMEQQBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN2O5S/c1-5-8-25(9-10-25)34(31,32)28-14-15(2)23-19(12-17(26)13-20(23)28)21(29)7-6-18-22(33-4)11-16(3)27-24(18)30/h5,11-13,15H,1,6-10,14H2,2-4H3,(H,27,30).
What are the key properties of 3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one?
3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one has a molecular weight of 549.49 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one is sourced from PubChem (CID 159549848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).