3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-1H-pyridin-2-one

C60H68BrN7O8S2 — CID 159641890

IUPAC3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-1H-pyridin-2-one
SMILESC=CCC1(S(=O)(=O)n2cc(C)c3c(C(=O)CCc4c(C)cc(C)[nH]c4=O)cc(-c4ccc(N5CCN(C)CC5)nc4)cc32)CC1.C=CCC1(S(=O)(=O)n2cc(C)c3c(C(=O)CCc4c(C)cc(C)[nH]c4=O)cc(Br)cc32)CC1
InChIInChI=1S/C35H41N5O4S.C25H27BrN2O4S/c1-6-11-35(12-13-35)45(43,44)40-22-24(3)33-29(31(41)9-8-28-23(2)18-25(4)37-34(28)42)19-27(20-30(33)40)26-7-10-32(36-21-26)39-16-14-38(5)15-17-39;1-5-8-25(9-10-25)33(31,32)28-14-16(3)23-20(12-18(26)13-21(23)28)22(29)7-6-19-15(2)11-17(4)27-24(19)30/h6-7,10,18-22H,1,8-9,11-17H2,2-5H3,(H,37,42);5,11-14H,1,6-10H2,2-4H3,(H,27,30)
InChIKeyMQLPVGZMFXFKHY-UHFFFAOYSA-N
MW1159.28 g/mol
LogP10.29
Rot. Bonds18

About 3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-1H-pyridin-2-one

3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-1H-pyridin-2-one (PubChem CID 159641890) has the molecular formula C60H68BrN7O8S2 and a molecular weight of 1159.28 g/mol. Its IUPAC name is 3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-1H-pyridin-2-one
PubChem CID159641890
Molecular FormulaC60H68BrN7O8S2
Molecular Weight1159.28 g/mol
Exact Mass1157.38
IUPAC Name3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-1H-pyridin-2-one
SMILESC=CCC1(S(=O)(=O)n2cc(C)c3c(C(=O)CCc4c(C)cc(C)[nH]c4=O)cc(-c4ccc(N5CCN(C)CC5)nc4)cc32)CC1.C=CCC1(S(=O)(=O)n2cc(C)c3c(C(=O)CCc4c(C)cc(C)[nH]c4=O)cc(Br)cc32)CC1
InChIInChI=1S/C35H41N5O4S.C25H27BrN2O4S/c1-6-11-35(12-13-35)45(43,44)40-22-24(3)33-29(31(41)9-8-28-23(2)18-25(4)37-34(28)42)19-27(20-30(33)40)26-7-10-32(36-21-26)39-16-14-38(5)15-17-39;1-5-8-25(9-10-25)33(31,32)28-14-16(3)23-20(12-18(26)13-21(23)28)22(29)7-6-19-15(2)11-17(4)27-24(19)30/h6-7,10,18-22H,1,8-9,11-17H2,2-5H3,(H,37,42);5,11-14H,1,6-10H2,2-4H3,(H,27,30)
InChIKeyMQLPVGZMFXFKHY-UHFFFAOYSA-N
XLogP10.29
TPSA197.37 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001159.28
LogP ≤ 510.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-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)sulfonylindol-4-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-1H-pyridin-2-one?
The IUPAC name of 3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-1H-pyridin-2-one (CID 159641890) is 3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-1H-pyridin-2-one?
The canonical SMILES for 3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-1H-pyridin-2-one is C=CCC1(S(=O)(=O)n2cc(C)c3c(C(=O)CCc4c(C)cc(C)[nH]c4=O)cc(-c4ccc(N5CCN(C)CC5)nc4)cc32)CC1.C=CCC1(S(=O)(=O)n2cc(C)c3c(C(=O)CCc4c(C)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)sulfonylindol-4-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-1H-pyridin-2-one?
The InChIKey is MQLPVGZMFXFKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O4S.C25H27BrN2O4S/c1-6-11-35(12-13-35)45(43,44)40-22-24(3)33-29(31(41)9-8-28-23(2)18-25(4)37-34(28)42)19-27(20-30(33)40)26-7-10-32(36-21-26)39-16-14-38(5)15-17-39;1-5-8-25(9-10-25)33(31,32)28-14-16(3)23-20(12-18(26)13-21(23)28)22(29)7-6-19-15(2)11-17(4)27-24(19)30/h6-7,10,18-22H,1,8-9,11-17H2,2-5H3,(H,37,42);5,11-14H,1,6-10H2,2-4H3,(H,27,30).
What are the key properties of 3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-1H-pyridin-2-one?
3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-1H-pyridin-2-one has a molecular weight of 1159.28 g/mol, XLogP of 10.29, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-bromo-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-[3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonylindol-4-yl]-3-oxopropyl]-1H-pyridin-2-one is sourced from PubChem (CID 159641890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).