6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxylic acid;3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one

C41H43Br2N3O9S2 — CID 158591071

IUPAC6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxylic acid;3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-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.C=CCC1(S(=O)(=O)n2cc(C)c3c(C(=O)O)cc(Br)cc32)CC1
InChIInChI=1S/C25H27BrN2O5S.C16H16BrNO4S/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;1-3-4-16(5-6-16)23(21,22)18-9-10(2)14-12(15(19)20)7-11(17)8-13(14)18/h5,11-14H,1,6-10H2,2-4H3,(H,27,30);3,7-9H,1,4-6H2,2H3,(H,19,20)
InChIKeyHULIQDAVHSNMBL-UHFFFAOYSA-N
MW945.75 g/mol
LogP8.52
Rot. Bonds14

About 6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxylic acid;3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one

6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxylic acid;3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one (PubChem CID 158591071) has the molecular formula C41H43Br2N3O9S2 and a molecular weight of 945.75 g/mol. Its IUPAC name is 6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxylic acid;3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxylic acid;3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one
PubChem CID158591071
Molecular FormulaC41H43Br2N3O9S2
Molecular Weight945.75 g/mol
Exact Mass943.08
IUPAC Name6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxylic acid;3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-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.C=CCC1(S(=O)(=O)n2cc(C)c3c(C(=O)O)cc(Br)cc32)CC1
InChIInChI=1S/C25H27BrN2O5S.C16H16BrNO4S/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;1-3-4-16(5-6-16)23(21,22)18-9-10(2)14-12(15(19)20)7-11(17)8-13(14)18/h5,11-14H,1,6-10H2,2-4H3,(H,27,30);3,7-9H,1,4-6H2,2H3,(H,19,20)
InChIKeyHULIQDAVHSNMBL-UHFFFAOYSA-N
XLogP8.52
TPSA174.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.75
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxylic acid;3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-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 6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxylic acid;3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one?
The IUPAC name of 6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxylic acid;3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one (CID 158591071) is 6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxylic acid;3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one.
What is the SMILES notation for 6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxylic acid;3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one?
The canonical SMILES for 6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxylic acid;3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-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.C=CCC1(S(=O)(=O)n2cc(C)c3c(C(=O)O)cc(Br)cc32)CC1.
What is the InChIKey of 6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxylic acid;3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one?
The InChIKey is HULIQDAVHSNMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN2O5S.C16H16BrNO4S/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;1-3-4-16(5-6-16)23(21,22)18-9-10(2)14-12(15(19)20)7-11(17)8-13(14)18/h5,11-14H,1,6-10H2,2-4H3,(H,27,30);3,7-9H,1,4-6H2,2H3,(H,19,20).
What are the key properties of 6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxylic acid;3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one?
6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxylic acid;3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one has a molecular weight of 945.75 g/mol, XLogP of 8.52, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxylic acid;3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one is sourced from PubChem (CID 158591071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).