5-bromo-3-(1-methylpyrrolidin-3-yl)-1H-indole;1-[[5-bromo-3-(1-methylpyrrolidin-3-yl)indol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C36H44Br2N4O3S — CID 160527785

IUPAC5-bromo-3-(1-methylpyrrolidin-3-yl)-1H-indole;1-[[5-bromo-3-(1-methylpyrrolidin-3-yl)indol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCN1CCC(c2c[nH]c3ccc(Br)cc23)C1.CN1CCC(c2cn(S(=O)(=O)CC34CCC(CC3=O)C4(C)C)c3ccc(Br)cc23)C1
InChIInChI=1S/C23H29BrN2O3S.C13H15BrN2/c1-22(2)16-6-8-23(22,21(27)10-16)14-30(28,29)26-13-19(15-7-9-25(3)12-15)18-11-17(24)4-5-20(18)26;1-16-5-4-9(8-16)12-7-15-13-3-2-10(14)6-11(12)13/h4-5,11,13,15-16H,6-10,12,14H2,1-3H3;2-3,6-7,9,15H,4-5,8H2,1H3
InChIKeyQVDDDEVXDNPPJS-UHFFFAOYSA-N
MW772.65 g/mol
LogP7.75
Rot. Bonds5

About 5-bromo-3-(1-methylpyrrolidin-3-yl)-1H-indole;1-[[5-bromo-3-(1-methylpyrrolidin-3-yl)indol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

5-bromo-3-(1-methylpyrrolidin-3-yl)-1H-indole;1-[[5-bromo-3-(1-methylpyrrolidin-3-yl)indol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 160527785) has the molecular formula C36H44Br2N4O3S and a molecular weight of 772.65 g/mol. Its IUPAC name is 5-bromo-3-(1-methylpyrrolidin-3-yl)-1H-indole;1-[[5-bromo-3-(1-methylpyrrolidin-3-yl)indol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name5-bromo-3-(1-methylpyrrolidin-3-yl)-1H-indole;1-[[5-bromo-3-(1-methylpyrrolidin-3-yl)indol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID160527785
Molecular FormulaC36H44Br2N4O3S
Molecular Weight772.65 g/mol
Exact Mass770.15
IUPAC Name5-bromo-3-(1-methylpyrrolidin-3-yl)-1H-indole;1-[[5-bromo-3-(1-methylpyrrolidin-3-yl)indol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCN1CCC(c2c[nH]c3ccc(Br)cc23)C1.CN1CCC(c2cn(S(=O)(=O)CC34CCC(CC3=O)C4(C)C)c3ccc(Br)cc23)C1
InChIInChI=1S/C23H29BrN2O3S.C13H15BrN2/c1-22(2)16-6-8-23(22,21(27)10-16)14-30(28,29)26-13-19(15-7-9-25(3)12-15)18-11-17(24)4-5-20(18)26;1-16-5-4-9(8-16)12-7-15-13-3-2-10(14)6-11(12)13/h4-5,11,13,15-16H,6-10,12,14H2,1-3H3;2-3,6-7,9,15H,4-5,8H2,1H3
InChIKeyQVDDDEVXDNPPJS-UHFFFAOYSA-N
XLogP7.75
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.65
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-bromo-3-(1-methylpyrrolidin-3-yl)-1H-indole;1-[[5-bromo-3-(1-methylpyrrolidin-3-yl)indol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(1-methylpyrrolidin-3-yl)-1H-indole;1-[[5-bromo-3-(1-methylpyrrolidin-3-yl)indol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 5-bromo-3-(1-methylpyrrolidin-3-yl)-1H-indole;1-[[5-bromo-3-(1-methylpyrrolidin-3-yl)indol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 160527785) is 5-bromo-3-(1-methylpyrrolidin-3-yl)-1H-indole;1-[[5-bromo-3-(1-methylpyrrolidin-3-yl)indol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 5-bromo-3-(1-methylpyrrolidin-3-yl)-1H-indole;1-[[5-bromo-3-(1-methylpyrrolidin-3-yl)indol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 5-bromo-3-(1-methylpyrrolidin-3-yl)-1H-indole;1-[[5-bromo-3-(1-methylpyrrolidin-3-yl)indol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CN1CCC(c2c[nH]c3ccc(Br)cc23)C1.CN1CCC(c2cn(S(=O)(=O)CC34CCC(CC3=O)C4(C)C)c3ccc(Br)cc23)C1.
What is the InChIKey of 5-bromo-3-(1-methylpyrrolidin-3-yl)-1H-indole;1-[[5-bromo-3-(1-methylpyrrolidin-3-yl)indol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is QVDDDEVXDNPPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O3S.C13H15BrN2/c1-22(2)16-6-8-23(22,21(27)10-16)14-30(28,29)26-13-19(15-7-9-25(3)12-15)18-11-17(24)4-5-20(18)26;1-16-5-4-9(8-16)12-7-15-13-3-2-10(14)6-11(12)13/h4-5,11,13,15-16H,6-10,12,14H2,1-3H3;2-3,6-7,9,15H,4-5,8H2,1H3.
What are the key properties of 5-bromo-3-(1-methylpyrrolidin-3-yl)-1H-indole;1-[[5-bromo-3-(1-methylpyrrolidin-3-yl)indol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
5-bromo-3-(1-methylpyrrolidin-3-yl)-1H-indole;1-[[5-bromo-3-(1-methylpyrrolidin-3-yl)indol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 772.65 g/mol, XLogP of 7.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(1-methylpyrrolidin-3-yl)-1H-indole;1-[[5-bromo-3-(1-methylpyrrolidin-3-yl)indol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 160527785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).